PubChemLite - 618432-12-5 (C23H18BrClN2OS2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC(=CC=C5)Br

InChI

InChI=1S/C23H18BrClN2OS2/c24-15-5-3-4-14(12-15)13-29-23-26-21-20(18-6-1-2-7-19(18)30-21)22(28)27(23)17-10-8-16(25)9-11-17/h3-5,8-12H,1-2,6-7,13H2

InChIKey

RUIANIBPCNDNQW-UHFFFAOYSA-N

Compound name

2-[(3-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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]+	516.98055	194.0
[M+Na]+	538.96249	209.7
[M-H]-	514.96599	205.7
[M+NH4]+	534.00709	208.5
[M+K]+	554.93643	194.4
[M+H-H2O]+	498.97053	194.8
[M+HCOO]-	560.97147	198.5
[M+CH3COO]-	574.98712	206.1
[M+Na-2H]-	536.94794	196.6
[M]+	515.97272	218.6
[M]-	515.97382	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.98055

194.0

[M+Na]+

538.96249

209.7

[M-H]-

514.96599

205.7

[M+NH4]+

534.00709

208.5

[M+K]+

554.93643

194.4

[M+H-H2O]+

498.97053

194.8

[M+HCOO]-

560.97147

198.5

[M+CH3COO]-

574.98712

206.1

[M+Na-2H]-

536.94794

196.6

[M]+

515.97272

218.6

[M]-

515.97382

218.6

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

618432-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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