PubChemLite - Brn 4337229 (C24H20N4S2)

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)C#N

InChI

InChI=1S/C24H20N4S2/c25-14-16-10-12-17(13-11-16)15-26-28-22(18-6-2-1-3-7-18)21-19-8-4-5-9-20(19)30-23(21)27-24(28)29/h1-3,6-7,10-13,15,22H,4-5,8-9H2,(H,27,29)/b26-15+

InChIKey

HWXDWKPPORVVGK-CVKSISIWSA-N

Compound name

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

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]+	429.12023	207.2
[M+Na]+	451.10217	218.3
[M-H]-	427.10567	212.9
[M+NH4]+	446.14677	217.6
[M+K]+	467.07611	205.5
[M+H-H2O]+	411.11021	193.0
[M+HCOO]-	473.11115	210.7
[M+CH3COO]-	487.12680	213.2
[M+Na-2H]-	449.08762	205.4
[M]+	428.11240	200.0
[M]-	428.11350	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.12023

207.2

[M+Na]+

451.10217

218.3

[M-H]-

427.10567

212.9

[M+NH4]+

446.14677

217.6

[M+K]+

467.07611

205.5

[M+H-H2O]+

411.11021

193.0

[M+HCOO]-

473.11115

210.7

[M+CH3COO]-

487.12680

213.2

[M+Na-2H]-

449.08762

205.4

[M]+

428.11240

200.0

[M]-

428.11350

200.0

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

Brn 4337229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe