PubChemLite - 476484-22-7 (C24H17Br2F2N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=C(C=C(C=C5Br)F)F

InChI

InChI=1S/C24H17Br2F2N3O2S2/c25-12-5-7-14(8-6-12)31-23(33)20-15-3-1-2-4-18(15)35-22(20)30-24(31)34-11-19(32)29-21-16(26)9-13(27)10-17(21)28/h5-10H,1-4,11H2,(H,29,32)

InChIKey

UOPCBBSBHNJTMO-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-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]+	639.91698	188.2
[M+Na]+	661.89892	199.9
[M-H]-	637.90242	196.9
[M+NH4]+	656.94352	198.5
[M+K]+	677.87286	183.3
[M+H-H2O]+	621.90696	195.3
[M+HCOO]-	683.90790	192.1
[M+CH3COO]-	697.92355	198.2
[M+Na-2H]-	659.88437	190.6
[M]+	638.90915	223.8
[M]-	638.91025	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.91698

188.2

[M+Na]+

661.89892

199.9

[M-H]-

637.90242

196.9

[M+NH4]+

656.94352

198.5

[M+K]+

677.87286

183.3

[M+H-H2O]+

621.90696

195.3

[M+HCOO]-

683.90790

192.1

[M+CH3COO]-

697.92355

198.2

[M+Na-2H]-

659.88437

190.6

[M]+

638.90915

223.8

[M]-

638.91025

223.8

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

476484-22-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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