PubChemLite - Nsc674561 (C35H25N3O2S)

Structural Information

Molecular Formula

SMILES

C1C(=O)N(C(S1)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7

InChI

InChI=1S/C35H25N3O2S/c39-32-23-41-35(27-11-5-2-6-12-27)37(32)28-19-15-24(16-20-28)25-17-21-29(22-18-25)38-33(26-9-3-1-4-10-26)36-31-14-8-7-13-30(31)34(38)40/h1-22,35H,23H2

InChIKey

ZWRYQTGAFDQLJV-UHFFFAOYSA-N

Compound name

3-[4-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]phenyl]-2-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]+	552.17403	237.1
[M+Na]+	574.15597	245.1
[M-H]-	550.15947	251.8
[M+NH4]+	569.20057	239.1
[M+K]+	590.12991	234.4
[M+H-H2O]+	534.16401	222.5
[M+HCOO]-	596.16495	248.0
[M+CH3COO]-	610.18060	242.8
[M+Na-2H]-	572.14142	233.6
[M]+	551.16620	236.0
[M]-	551.16730	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.17403

237.1

[M+Na]+

574.15597

245.1

[M-H]-

550.15947

251.8

[M+NH4]+

569.20057

239.1

[M+K]+

590.12991

234.4

[M+H-H2O]+

534.16401

222.5

[M+HCOO]-

596.16495

248.0

[M+CH3COO]-

610.18060

242.8

[M+Na-2H]-

572.14142

233.6

[M]+

551.16620

236.0

[M]-

551.16730

236.0

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

Nsc674561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe