PubChemLite - 477313-45-4 (C25H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H22ClN3O2S2/c1-15-6-2-4-8-19(15)27-21(30)14-32-25-28-23-22(18-7-3-5-9-20(18)33-23)24(31)29(25)17-12-10-16(26)11-13-17/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3,(H,27,30)

InChIKey

YCMRYGQQGAZELA-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-(2-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]+	496.09148	211.8
[M+Na]+	518.07342	222.0
[M-H]-	494.07692	220.5
[M+NH4]+	513.11802	221.9
[M+K]+	534.04736	212.9
[M+H-H2O]+	478.08146	204.2
[M+HCOO]-	540.08240	216.5
[M+CH3COO]-	554.09805	219.9
[M+Na-2H]-	516.05887	211.6
[M]+	495.08365	218.5
[M]-	495.08475	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09148

211.8

[M+Na]+

518.07342

222.0

[M-H]-

494.07692

220.5

[M+NH4]+

513.11802

221.9

[M+K]+

534.04736

212.9

[M+H-H2O]+

478.08146

204.2

[M+HCOO]-

540.08240

216.5

[M+CH3COO]-

554.09805

219.9

[M+Na-2H]-

516.05887

211.6

[M]+

495.08365

218.5

[M]-

495.08475

218.5

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

477313-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe