PubChemLite - Brn 4336569 (C23H20FN3S2)

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)F

InChI

InChI=1S/C23H20FN3S2/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

GGHGXERPUCSGAP-AFUMVMLFSA-N

Compound name

3-[(E)-(4-fluorophenyl)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]+	422.11556	192.8
[M+Na]+	444.09750	201.2
[M-H]-	420.10100	198.9
[M+NH4]+	439.14210	204.8
[M+K]+	460.07144	191.1
[M+H-H2O]+	404.10554	183.9
[M+HCOO]-	466.10648	198.4
[M+CH3COO]-	480.12213	200.6
[M+Na-2H]-	442.08295	191.6
[M]+	421.10773	189.5
[M]-	421.10883	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.11556

192.8

[M+Na]+

444.09750

201.2

[M-H]-

420.10100

198.9

[M+NH4]+

439.14210

204.8

[M+K]+

460.07144

191.1

[M+H-H2O]+

404.10554

183.9

[M+HCOO]-

466.10648

198.4

[M+CH3COO]-

480.12213

200.6

[M+Na-2H]-

442.08295

191.6

[M]+

421.10773

189.5

[M]-

421.10883

189.5

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

Brn 4336569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe