PubChemLite - 477332-98-2 (C26H24ClN3O3S2)

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)OC)Cl

InChI

InChI=1S/C26H24ClN3O3S2/c1-15-7-8-16(13-20(15)27)28-22(31)14-34-26-29-24-23(19-5-3-4-6-21(19)35-24)25(32)30(26)17-9-11-18(33-2)12-10-17/h7-13H,3-6,14H2,1-2H3,(H,28,31)

InChIKey

ASYJTGCIHKAGGJ-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methylphenyl)-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]+	526.10208	219.3
[M+Na]+	548.08402	229.2
[M-H]-	524.08752	228.1
[M+NH4]+	543.12862	228.2
[M+K]+	564.05796	220.8
[M+H-H2O]+	508.09206	211.6
[M+HCOO]-	570.09300	223.7
[M+CH3COO]-	584.10865	227.0
[M+Na-2H]-	546.06947	218.5
[M]+	525.09425	228.0
[M]-	525.09535	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.10208

219.3

[M+Na]+

548.08402

229.2

[M-H]-

524.08752

228.1

[M+NH4]+

543.12862

228.2

[M+K]+

564.05796

220.8

[M+H-H2O]+

508.09206

211.6

[M+HCOO]-

570.09300

223.7

[M+CH3COO]-

584.10865

227.0

[M+Na-2H]-

546.06947

218.5

[M]+

525.09425

228.0

[M]-

525.09535

228.0

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

477332-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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