CID 2429405

2-propanone, 1,3-bis(1h-benzimidazol-2-ylthio)-, dihydrochloride

Structural Information

Molecular Formula
C17H14N4OS2
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C17H14N4OS2/c22-11(9-23-16-18-12-5-1-2-6-13(12)19-16)10-24-17-20-14-7-3-4-8-15(14)21-17/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKey
XJGGXMXXRBUTGL-UHFFFAOYSA-N
Compound name
1,3-bis(1H-benzimidazol-2-ylsulfanyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

354.0609 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06818 175.0
[M+Na]+ 377.05012 187.9
[M-H]- 353.05362 177.7
[M+NH4]+ 372.09472 188.7
[M+K]+ 393.02406 179.6
[M+H-H2O]+ 337.05816 169.4
[M+HCOO]- 399.05910 184.6
[M+CH3COO]- 413.07475 185.4
[M+Na-2H]- 375.03557 176.4
[M]+ 354.06035 181.0
[M]- 354.06145 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe