PubChemLite - 477313-41-0 (C24H19BrClN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19BrClN3O2S2/c25-17-6-2-3-7-18(17)27-20(30)13-32-24-28-22-21(16-5-1-4-8-19(16)33-22)23(31)29(24)15-11-9-14(26)10-12-15/h2-3,6-7,9-12H,1,4-5,8,13H2,(H,27,30)

InChIKey

VLTRONKWWPXLMW-UHFFFAOYSA-N

Compound name

N-(2-bromophenyl)-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]+	559.98634	201.1
[M+Na]+	581.96828	214.5
[M-H]-	557.97178	212.3
[M+NH4]+	577.01288	213.1
[M+K]+	597.94222	199.5
[M+H-H2O]+	541.97632	201.3
[M+HCOO]-	603.97726	205.3
[M+CH3COO]-	617.99291	211.8
[M+Na-2H]-	579.95373	204.2
[M]+	558.97851	225.5
[M]-	558.97961	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.98634

201.1

[M+Na]+

581.96828

214.5

[M-H]-

557.97178

212.3

[M+NH4]+

577.01288

213.1

[M+K]+

597.94222

199.5

[M+H-H2O]+

541.97632

201.3

[M+HCOO]-

603.97726

205.3

[M+CH3COO]-

617.99291

211.8

[M+Na-2H]-

579.95373

204.2

[M]+

558.97851

225.5

[M]-

558.97961

225.5

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

477313-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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