PubChemLite - Brn 4336570 (C23H20ClN3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20ClN3S2/c24-17-12-10-15(11-13-17)14-25-27-21(16-6-2-1-3-7-16)20-18-8-4-5-9-19(18)29-22(20)26-23(27)28/h1-3,6-7,10-14,21H,4-5,8-9H2,(H,26,28)/b25-14+

InChIKey

BYMOAMLNEQPJRG-AFUMVMLFSA-N

Compound name

3-[(E)-(4-chlorophenyl)methylideneamino]-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione

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]+	438.08598	197.7
[M+Na]+	460.06792	206.6
[M-H]-	436.07142	205.2
[M+NH4]+	455.11252	210.1
[M+K]+	476.04186	196.3
[M+H-H2O]+	420.07596	190.3
[M+HCOO]-	482.07690	199.9
[M+CH3COO]-	496.09255	205.6
[M+Na-2H]-	458.05337	196.6
[M]+	437.07815	197.4
[M]-	437.07925	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.08598

197.7

[M+Na]+

460.06792

206.6

[M-H]-

436.07142

205.2

[M+NH4]+

455.11252

210.1

[M+K]+

476.04186

196.3

[M+H-H2O]+

420.07596

190.3

[M+HCOO]-

482.07690

199.9

[M+CH3COO]-

496.09255

205.6

[M+Na-2H]-

458.05337

196.6

[M]+

437.07815

197.4

[M]-

437.07925

197.4

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

Brn 4336570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe