PubChemLite - Chembl229053 (C18H12BrN5O4S)

Structural Information

Molecular Formula

SMILES

CC1C(=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/C18H12BrN5O4S/c1-9-17(26)23(11-4-2-10(19)3-5-11)18(29-9)22-21-15-13-8-12(24(27)28)6-7-14(13)20-16(15)25/h2-9H,1H3,(H,20,21,25)/b22-18+

InChIKey

IEQCCUAYLPZHBU-RELWKKBWSA-N

Compound name

(2E)-3-(4-bromophenyl)-5-methyl-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]+	473.98662	194.2
[M+Na]+	495.96856	204.0
[M-H]-	471.97206	206.7
[M+NH4]+	491.01316	207.7
[M+K]+	511.94250	187.2
[M+H-H2O]+	455.97660	196.0
[M+HCOO]-	517.97754	211.1
[M+CH3COO]-	531.99319	226.3
[M+Na-2H]-	493.95401	196.9
[M]+	472.97879	211.7
[M]-	472.97989	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.98662

194.2

[M+Na]+

495.96856

204.0

[M-H]-

471.97206

206.7

[M+NH4]+

491.01316

207.7

[M+K]+

511.94250

187.2

[M+H-H2O]+

455.97660

196.0

[M+HCOO]-

517.97754

211.1

[M+CH3COO]-

531.99319

226.3

[M+Na-2H]-

493.95401

196.9

[M]+

472.97879

211.7

[M]-

472.97989

211.7

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

Chembl229053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe