PubChemLite - Nsc674562 (C36H27N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=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/C36H27N3O2S/c1-24-11-13-28(14-12-24)36-38(33(40)23-42-36)29-19-15-25(16-20-29)26-17-21-30(22-18-26)39-34(27-7-3-2-4-8-27)37-32-10-6-5-9-31(32)35(39)41/h2-22,36H,23H2,1H3

InChIKey

ALTFZRHJZWKTNP-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)-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]+	566.18968	242.3
[M+Na]+	588.17162	250.5
[M-H]-	564.17512	257.1
[M+NH4]+	583.21622	244.0
[M+K]+	604.14556	239.8
[M+H-H2O]+	548.17966	227.5
[M+HCOO]-	610.18060	252.8
[M+CH3COO]-	624.19625	247.8
[M+Na-2H]-	586.15707	237.6
[M]+	565.18185	241.9
[M]-	565.18295	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.18968

242.3

[M+Na]+

588.17162

250.5

[M-H]-

564.17512

257.1

[M+NH4]+

583.21622

244.0

[M+K]+

604.14556

239.8

[M+H-H2O]+

548.17966

227.5

[M+HCOO]-

610.18060

252.8

[M+CH3COO]-

624.19625

247.8

[M+Na-2H]-

586.15707

237.6

[M]+

565.18185

241.9

[M]-

565.18295

241.9

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

Nsc674562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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