PubChemLite - Nsc380493 (C20H13BrN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)Br)/C(=C\3/C(=O)N(C(=O)S3)CC4=NC5=CC=CC=C5N4)/C1=O

InChI

InChI=1S/C20H13BrN4O3S/c1-24-14-7-6-10(21)8-11(14)16(18(24)26)17-19(27)25(20(28)29-17)9-15-22-12-4-2-3-5-13(12)23-15/h2-8H,9H2,1H3,(H,22,23)/b17-16+

InChIKey

WYSCHVDVVMXGEE-WUKNDPDISA-N

Compound name

(5E)-3-(1H-benzimidazol-2-ylmethyl)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

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]+	468.99645	196.6
[M+Na]+	490.97839	212.6
[M-H]-	466.98189	207.5
[M+NH4]+	486.02299	212.1
[M+K]+	506.95233	199.5
[M+H-H2O]+	450.98643	198.1
[M+HCOO]-	512.98737	208.3
[M+CH3COO]-	527.00302	209.0
[M+Na-2H]-	488.96384	192.6
[M]+	467.98862	218.7
[M]-	467.98972	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.99645

196.6

[M+Na]+

490.97839

212.6

[M-H]-

466.98189

207.5

[M+NH4]+

486.02299

212.1

[M+K]+

506.95233

199.5

[M+H-H2O]+

450.98643

198.1

[M+HCOO]-

512.98737

208.3

[M+CH3COO]-

527.00302

209.0

[M+Na-2H]-

488.96384

192.6

[M]+

467.98862

218.7

[M]-

467.98972

218.7

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

Nsc380493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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