477313-46-5 (C25H21Cl2N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21Cl2N3O2S2/c1-14-12-16(27)8-11-19(14)28-21(31)13-33-25-29-23-22(18-4-2-3-5-20(18)34-23)24(32)30(25)17-9-6-15(26)7-10-17/h6-12H,2-5,13H2,1H3,(H,28,31)

InChIKey

IPNWANOFOUHSKC-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methylphenyl)-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]+	530.052476	216.9
[M+Na]+	552.034418	227.8
[M-H]-	528.037924	225.3
[M+NH4]+	547.079023	226.4
[M+K]+	568.008358	218.7
[M+H-H2O]+	512.042460	210.1
[M+HCOO]-	574.043401	216.7
[M+CH3COO]-	588.059051	224.5
[M+Na-2H]-	550.019866	215.5
[M]+	529.04465142	225.3
[M]-	529.04574858	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.052476

216.9

[M+Na]+

552.034418

227.8

[M-H]-

528.037924

225.3

[M+NH4]+

547.079023

226.4

[M+K]+

568.008358

218.7

[M+H-H2O]+

512.042460

210.1

[M+HCOO]-

574.043401

216.7

[M+CH3COO]-

588.059051

224.5

[M+Na-2H]-

550.019866

215.5

[M]+

529.04465142

225.3

[M]-

529.04574858

225.3

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

477313-46-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe