PubChemLite - Nsc699694 (C38H28Cl2O5)

Structural Information

Molecular Formula

SMILES

C1C/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)Cl)/C(=O)/C(=C/C4=CC=C(C=C4)OC(=O)/C=C/C5=CC=C(C=C5)Cl)/C1

InChI

InChI=1S/C38H28Cl2O5/c39-32-14-4-26(5-15-32)12-22-36(41)44-34-18-8-28(9-19-34)24-30-2-1-3-31(38(30)43)25-29-10-20-35(21-11-29)45-37(42)23-13-27-6-16-33(40)17-7-27/h4-25H,1-3H2/b22-12+,23-13+,30-24+,31-25+

InChIKey

TXTHEKPPALCTIX-IPOVBHIJSA-N

Compound name

[4-[(E)-[(3E)-3-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

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]+	635.13868	255.6
[M+Na]+	657.12062	259.5
[M-H]-	633.12412	267.9
[M+NH4]+	652.16522	256.5
[M+K]+	673.09456	249.4
[M+H-H2O]+	617.12866	242.3
[M+HCOO]-	679.12960	261.4
[M+CH3COO]-	693.14525	258.8
[M+Na-2H]-	655.10607	247.4
[M]+	634.13085	257.3
[M]-	634.13195	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.13868

255.6

[M+Na]+

657.12062

259.5

[M-H]-

633.12412

267.9

[M+NH4]+

652.16522

256.5

[M+K]+

673.09456

249.4

[M+H-H2O]+

617.12866

242.3

[M+HCOO]-

679.12960

261.4

[M+CH3COO]-

693.14525

258.8

[M+Na-2H]-

655.10607

247.4

[M]+

634.13085

257.3

[M]-

634.13195

257.3

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

Nsc699694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe