PubChemLite - Chembl374823 (C17H10BrN5O4S)

Structural Information

Molecular Formula

SMILES

C1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=C(C=C4)Br

InChI

InChI=1S/C17H10BrN5O4S/c18-9-1-3-10(4-2-9)22-14(24)8-28-17(22)21-20-15-12-7-11(23(26)27)5-6-13(12)19-16(15)25/h1-7H,8H2,(H,19,20,25)/b21-17+

InChIKey

XBRBWXKUACOAQD-HEHNFIMWSA-N

Compound name

(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

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]+	459.97096	189.2
[M+Na]+	481.95290	198.8
[M-H]-	457.95640	201.6
[M+NH4]+	476.99750	203.0
[M+K]+	497.92684	182.2
[M+H-H2O]+	441.96094	191.0
[M+HCOO]-	503.96188	206.5
[M+CH3COO]-	517.97753	222.4
[M+Na-2H]-	479.93835	193.0
[M]+	458.96313	206.2
[M]-	458.96423	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.97096

189.2

[M+Na]+

481.95290

198.8

[M-H]-

457.95640

201.6

[M+NH4]+

476.99750

203.0

[M+K]+

497.92684

182.2

[M+H-H2O]+

441.96094

191.0

[M+HCOO]-

503.96188

206.5

[M+CH3COO]-

517.97753

222.4

[M+Na-2H]-

479.93835

193.0

[M]+

458.96313

206.2

[M]-

458.96423

206.2

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

Chembl374823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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