PubChemLite - 573932-57-7 (C31H26N2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)SC6=C3CCCC6

InChI

InChI=1S/C31H26N2O2S2/c1-20-11-17-24(18-12-20)33-30(35)28-25-9-5-6-10-27(25)37-29(28)32-31(33)36-19-26(34)23-15-13-22(14-16-23)21-7-3-2-4-8-21/h2-4,7-8,11-18H,5-6,9-10,19H2,1H3

InChIKey

MYOQLUFMMBKKMV-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-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]+	523.15083	224.2
[M+Na]+	545.13277	233.3
[M-H]-	521.13627	235.2
[M+NH4]+	540.17737	231.6
[M+K]+	561.10671	223.8
[M+H-H2O]+	505.14081	214.3
[M+HCOO]-	567.14175	231.7
[M+CH3COO]-	581.15740	231.2
[M+Na-2H]-	543.11822	222.4
[M]+	522.14300	228.1
[M]-	522.14410	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.15083

224.2

[M+Na]+

545.13277

233.3

[M-H]-

521.13627

235.2

[M+NH4]+

540.17737

231.6

[M+K]+

561.10671

223.8

[M+H-H2O]+

505.14081

214.3

[M+HCOO]-

567.14175

231.7

[M+CH3COO]-

581.15740

231.2

[M+Na-2H]-

543.11822

222.4

[M]+

522.14300

228.1

[M]-

522.14410

228.1

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

573932-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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