PubChemLite - Nsc674563 (C36H27N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2N(C(=O)CS2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7

InChI

InChI=1S/C36H27N3O3S/c1-42-30-21-15-27(16-22-30)36-38(33(40)23-43-36)28-17-11-24(12-18-28)25-13-19-29(20-14-25)39-34(26-7-3-2-4-8-26)37-32-10-6-5-9-31(32)35(39)41/h2-22,36H,23H2,1H3

InChIKey

GNXMXORDCSEAIQ-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)-3-[4-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]phenyl]-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]+	582.18458	244.6
[M+Na]+	604.16652	252.4
[M-H]-	580.17002	259.5
[M+NH4]+	599.21112	245.5
[M+K]+	620.14046	242.6
[M+H-H2O]+	564.17456	229.7
[M+HCOO]-	626.17550	255.2
[M+CH3COO]-	640.19115	249.9
[M+Na-2H]-	602.15197	240.3
[M]+	581.17675	245.4
[M]-	581.17785	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.18458

244.6

[M+Na]+

604.16652

252.4

[M-H]-

580.17002

259.5

[M+NH4]+

599.21112

245.5

[M+K]+

620.14046

242.6

[M+H-H2O]+

564.17456

229.7

[M+HCOO]-

626.17550

255.2

[M+CH3COO]-

640.19115

249.9

[M+Na-2H]-

602.15197

240.3

[M]+

581.17675

245.4

[M]-

581.17785

245.4

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

Nsc674563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe