PubChemLite - 477329-16-1 (C22H17ClN4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H17ClN4O4S2/c23-14-5-9-16(10-6-14)27-21(29)18-3-1-2-4-19(18)26-22(27)32-13-20(28)25-15-7-11-17(12-8-15)33(24,30)31/h1-12H,13H2,(H,25,28)(H2,24,30,31)

InChIKey

WJUBHMWKRGTJPD-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

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]+	501.04524	210.1
[M+Na]+	523.02718	219.0
[M-H]-	499.03068	217.3
[M+NH4]+	518.07178	215.7
[M+K]+	539.00112	210.1
[M+H-H2O]+	483.03522	201.4
[M+HCOO]-	545.03616	215.7
[M+CH3COO]-	559.05181	217.3
[M+Na-2H]-	521.01263	214.6
[M]+	500.03741	215.5
[M]-	500.03851	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.04524

210.1

[M+Na]+

523.02718

219.0

[M-H]-

499.03068

217.3

[M+NH4]+

518.07178

215.7

[M+K]+

539.00112

210.1

[M+H-H2O]+

483.03522

201.4

[M+HCOO]-

545.03616

215.7

[M+CH3COO]-

559.05181

217.3

[M+Na-2H]-

521.01263

214.6

[M]+

500.03741

215.5

[M]-

500.03851

215.5

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

477329-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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