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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.