CID 3079002

1h-benzimidazole, 2-(((1-(3-fluorophenyl)-1h-imidazol-2-yl)thio)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C17H13FN4S
SMILES
C1=CC=C2C(=C1)NC(=N2)CSC3=NC=CN3C4=CC(=CC=C4)F
InChI
InChI=1S/C17H13FN4S/c18-12-4-3-5-13(10-12)22-9-8-19-17(22)23-11-16-20-14-6-1-2-7-15(14)21-16/h1-10H,11H2,(H,20,21)
InChIKey
SJYBIVPPQJIYAG-UHFFFAOYSA-N
Compound name
2-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09178 170.6
[M+Na]+ 347.07372 183.3
[M-H]- 323.07722 175.5
[M+NH4]+ 342.11832 184.5
[M+K]+ 363.04766 175.3
[M+H-H2O]+ 307.08176 161.2
[M+HCOO]- 369.08270 186.0
[M+CH3COO]- 383.09835 181.9
[M+Na-2H]- 345.05917 171.3
[M]+ 324.08395 173.4
[M]- 324.08505 173.4
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.