477313-42-1 (C26H23Cl2N3O2S2)

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)Cl)C

InChI

InChI=1S/C26H23Cl2N3O2S2/c1-14-11-15(2)23(19(28)12-14)29-21(32)13-34-26-30-24-22(18-5-3-4-6-20(18)35-24)25(33)31(26)17-9-7-16(27)8-10-17/h7-12H,3-6,13H2,1-2H3,(H,29,32)

InChIKey

OGWQKIJHZYIMDW-UHFFFAOYSA-N

Compound name

N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-chlorophenyl)-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]+	544.068126	221.7
[M+Na]+	566.050068	232.9
[M-H]-	542.053574	230.3
[M+NH4]+	561.094673	230.9
[M+K]+	582.024008	223.6
[M+H-H2O]+	526.058110	214.9
[M+HCOO]-	588.059051	221.1
[M+CH3COO]-	602.074701	229.2
[M+Na-2H]-	564.035516	219.3
[M]+	543.06030142	230.8
[M]-	543.06139858	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.068126

221.7

[M+Na]+

566.050068

232.9

[M-H]-

542.053574

230.3

[M+NH4]+

561.094673

230.9

[M+K]+

582.024008

223.6

[M+H-H2O]+

526.058110

214.9

[M+HCOO]-

588.059051

221.1

[M+CH3COO]-

602.074701

229.2

[M+Na-2H]-

564.035516

219.3

[M]+

543.06030142

230.8

[M]-

543.06139858

230.8

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

477313-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe