476484-24-9 (C25H21Br2N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21Br2N3O2S2/c1-14-6-11-19(18(27)12-14)28-21(31)13-33-25-29-23-22(17-4-2-3-5-20(17)34-23)24(32)30(25)16-9-7-15(26)8-10-16/h6-12H,2-5,13H2,1H3,(H,28,31)

InChIKey

FGFDGBWELHQWBX-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-methylphenyl)-2-[[3-(4-bromophenyl)-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]+	617.951476	183.0
[M+Na]+	639.933418	194.0
[M-H]-	615.936924	193.6
[M+NH4]+	634.978023	194.0
[M+K]+	655.907358	178.1
[M+H-H2O]+	599.941460	191.5
[M+HCOO]-	661.942401	188.4
[M+CH3COO]-	675.958051	193.7
[M+Na-2H]-	637.918866	186.9
[M]+	616.94365142	220.0
[M]-	616.94474858	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.951476

183.0

[M+Na]+

639.933418

194.0

[M-H]-

615.936924

193.6

[M+NH4]+

634.978023

194.0

[M+K]+

655.907358

178.1

[M+H-H2O]+

599.941460

191.5

[M+HCOO]-

661.942401

188.4

[M+CH3COO]-

675.958051

193.7

[M+Na-2H]-

637.918866

186.9

[M]+

616.94365142

220.0

[M]-

616.94474858

220.0

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

476484-24-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe