PubChemLite - 2,2,2-trichloroethyl (nz)-n-[amino-[4-[5-[4-[(z)-n'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]-2-furyl]phenyl]methylene]carbamate (C24H18Cl6N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/C(=O)OCC(Cl)(Cl)Cl)/N)/C(=N/C(=O)OCC(Cl)(Cl)Cl)/N

InChI

InChI=1S/C24H18Cl6N4O5/c25-23(26,27)11-37-21(35)33-19(31)15-5-1-13(2-6-15)17-9-10-18(39-17)14-3-7-16(8-4-14)20(32)34-22(36)38-12-24(28,29)30/h1-10H,11-12H2,(H2,31,33,35)(H2,32,34,36)

InChIKey

HIOHSQMIUUKQHM-UHFFFAOYSA-N

Compound name

2,2,2-trichloroethyl (NZ)-N-[amino-[4-[5-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	652.94814	245.5
[M+Na]+	674.93008	248.2
[M-H]-	650.93358	249.7
[M+NH4]+	669.97468	247.6
[M+K]+	690.90402	246.8
[M+H-H2O]+	634.93812	239.4
[M+HCOO]-	696.93906	237.4
[M+CH3COO]-	710.95471	260.1
[M+Na-2H]-	672.91553	239.3
[M]+	651.94031	248.3
[M]-	651.94141	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.94814

245.5

[M+Na]+

674.93008

248.2

[M-H]-

650.93358

249.7

[M+NH4]+

669.97468

247.6

[M+K]+

690.90402

246.8

[M+H-H2O]+

634.93812

239.4

[M+HCOO]-

696.93906

237.4

[M+CH3COO]-

710.95471

260.1

[M+Na-2H]-

672.91553

239.3

[M]+

651.94031

248.3

[M]-

651.94141

248.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,2,2-trichloroethyl (nz)-n-[amino-[4-[5-[4-[(z)-n'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]-2-furyl]phenyl]methylene]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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