PubChemLite - 2-{[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3-fluoro-4-methylphenyl)acetamide (C25H21ClFN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl)F

InChI

InChI=1S/C25H21ClFN3O2S2/c1-14-6-9-16(12-19(14)27)28-21(31)13-33-25-29-23-22(18-4-2-3-5-20(18)34-23)24(32)30(25)17-10-7-15(26)8-11-17/h6-12H,2-5,13H2,1H3,(H,28,31)

InChIKey

SKXBGHMKYXBJJP-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide

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]+	514.08205	214.6
[M+Na]+	536.06399	225.5
[M-H]-	512.06749	222.2
[M+NH4]+	531.10859	224.1
[M+K]+	552.03793	215.9
[M+H-H2O]+	496.07203	206.2
[M+HCOO]-	558.07297	218.2
[M+CH3COO]-	572.08862	222.4
[M+Na-2H]-	534.04944	213.3
[M]+	513.07422	221.0
[M]-	513.07532	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.08205

214.6

[M+Na]+

536.06399

225.5

[M-H]-

512.06749

222.2

[M+NH4]+

531.10859

224.1

[M+K]+

552.03793

215.9

[M+H-H2O]+

496.07203

206.2

[M+HCOO]-

558.07297

218.2

[M+CH3COO]-

572.08862

222.4

[M+Na-2H]-

534.04944

213.3

[M]+

513.07422

221.0

[M]-

513.07532

221.0

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

2-{[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3-fluoro-4-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe