PubChemLite - 2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(2-ethylphenyl)acetamide (C25H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H22ClN3O2S2/c1-2-15-6-3-4-8-19(15)27-21(30)14-32-25-28-23-22(18-7-5-9-20(18)33-23)24(31)29(25)17-12-10-16(26)11-13-17/h3-4,6,8,10-13H,2,5,7,9,14H2,1H3,(H,27,30)

InChIKey

VJMXWNIYJBOHIF-UHFFFAOYSA-N

Compound name

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-ethylphenyl)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]+	496.09148	216.0
[M+Na]+	518.07342	227.6
[M-H]-	494.07692	226.1
[M+NH4]+	513.11802	228.4
[M+K]+	534.04736	218.9
[M+H-H2O]+	478.08146	209.9
[M+HCOO]-	540.08240	223.2
[M+CH3COO]-	554.09805	225.1
[M+Na-2H]-	516.05887	213.4
[M]+	495.08365	225.4
[M]-	495.08475	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09148

216.0

[M+Na]+

518.07342

227.6

[M-H]-

494.07692

226.1

[M+NH4]+

513.11802

228.4

[M+K]+

534.04736

218.9

[M+H-H2O]+

478.08146

209.9

[M+HCOO]-

540.08240

223.2

[M+CH3COO]-

554.09805

225.1

[M+Na-2H]-

516.05887

213.4

[M]+

495.08365

225.4

[M]-

495.08475

225.4

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-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(2-ethylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe