PubChemLite - Brn 4337025 (C23H21N3OS2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C23H21N3OS2/c27-21(16-11-5-2-6-12-16)25-26-20(15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)29-22(19)24-23(26)28/h1-6,9-12,20H,7-8,13-14H2,(H,24,28)(H,25,27)

InChIKey

OJXBMBQOYCIZIO-UHFFFAOYSA-N

Compound name

N-(4-phenyl-2-sulfanylidene-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide

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]+	420.11988	191.2
[M+Na]+	442.10182	197.5
[M-H]-	418.10532	197.0
[M+NH4]+	437.14642	202.1
[M+K]+	458.07576	188.5
[M+H-H2O]+	402.10986	183.8
[M+HCOO]-	464.11080	195.6
[M+CH3COO]-	478.12645	198.4
[M+Na-2H]-	440.08727	190.9
[M]+	419.11205	187.5
[M]-	419.11315	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.11988

191.2

[M+Na]+

442.10182

197.5

[M-H]-

418.10532

197.0

[M+NH4]+

437.14642

202.1

[M+K]+

458.07576

188.5

[M+H-H2O]+

402.10986

183.8

[M+HCOO]-

464.11080

195.6

[M+CH3COO]-

478.12645

198.4

[M+Na-2H]-

440.08727

190.9

[M]+

419.11205

187.5

[M]-

419.11315

187.5

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

Brn 4337025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe