PubChemLite - 477731-68-3 (C24H16BrCl2N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C24H16BrCl2N3O4/c25-17-7-10-21(34-22(31)11-6-15-4-2-1-3-5-15)16(12-17)14-28-30-24(33)23(32)29-18-8-9-19(26)20(27)13-18/h1-14H,(H,29,32)(H,30,33)/b11-6+,28-14+

InChIKey

IDSZTXSPOUCDFS-VJZBGCAWSA-N

Compound name

[4-bromo-2-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-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]+	559.97738	216.7
[M+Na]+	581.95932	225.3
[M-H]-	557.96282	228.4
[M+NH4]+	577.00392	225.8
[M+K]+	597.93326	210.6
[M+H-H2O]+	541.96736	212.9
[M+HCOO]-	603.96830	230.1
[M+CH3COO]-	617.98395	246.2
[M+Na-2H]-	579.94477	217.4
[M]+	558.96955	239.5
[M]-	558.97065	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.97738

216.7

[M+Na]+

581.95932

225.3

[M-H]-

557.96282

228.4

[M+NH4]+

577.00392

225.8

[M+K]+

597.93326

210.6

[M+H-H2O]+

541.96736

212.9

[M+HCOO]-

603.96830

230.1

[M+CH3COO]-

617.98395

246.2

[M+Na-2H]-

579.94477

217.4

[M]+

558.96955

239.5

[M]-

558.97065

239.5

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

477731-68-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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