PubChemLite - 3-(4-chlorophenyl)-2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (C23H19ClN2OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H19ClN2OS2/c1-14-5-7-15(8-6-14)13-28-23-25-21-20(18-3-2-4-19(18)29-21)22(27)26(23)17-11-9-16(24)10-12-17/h5-12H,2-4,13H2,1H3

InChIKey

AASGNGOZUDODES-UHFFFAOYSA-N

Compound name

11-(4-chlorophenyl)-10-[(4-methylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-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]+	439.07002	203.1
[M+Na]+	461.05196	217.4
[M-H]-	437.05546	213.7
[M+NH4]+	456.09656	218.6
[M+K]+	477.02590	208.4
[M+H-H2O]+	421.06000	197.3
[M+HCOO]-	483.06094	210.8
[M+CH3COO]-	497.07659	214.0
[M+Na-2H]-	459.03741	200.3
[M]+	438.06219	212.4
[M]-	438.06329	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.07002

203.1

[M+Na]+

461.05196

217.4

[M-H]-

437.05546

213.7

[M+NH4]+

456.09656

218.6

[M+K]+

477.02590

208.4

[M+H-H2O]+

421.06000

197.3

[M+HCOO]-

483.06094

210.8

[M+CH3COO]-

497.07659

214.0

[M+Na-2H]-

459.03741

200.3

[M]+

438.06219

212.4

[M]-

438.06329

212.4

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

3-(4-chlorophenyl)-2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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