PubChemLite - 476485-61-7 (C27H26ClN3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26ClN3O3S2/c1-15-12-16(2)24(20(28)13-15)29-22(32)14-35-27-30-25-23(19-6-4-5-7-21(19)36-25)26(33)31(27)17-8-10-18(34-3)11-9-17/h8-13H,4-7,14H2,1-3H3,(H,29,32)

InChIKey

QQPYEIIOUWKILL-UHFFFAOYSA-N

Compound name

N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]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]+	540.11768	224.2
[M+Na]+	562.09962	234.3
[M-H]-	538.10312	233.1
[M+NH4]+	557.14422	232.7
[M+K]+	578.07356	225.8
[M+H-H2O]+	522.10766	216.5
[M+HCOO]-	584.10860	228.1
[M+CH3COO]-	598.12425	231.6
[M+Na-2H]-	560.08507	222.3
[M]+	539.10985	233.6
[M]-	539.11095	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.11768

224.2

[M+Na]+

562.09962

234.3

[M-H]-

538.10312

233.1

[M+NH4]+

557.14422

232.7

[M+K]+

578.07356

225.8

[M+H-H2O]+

522.10766

216.5

[M+HCOO]-

584.10860

228.1

[M+CH3COO]-

598.12425

231.6

[M+Na-2H]-

560.08507

222.3

[M]+

539.10985

233.6

[M]-

539.11095

233.6

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

476485-61-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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