CID 45791734

2-(chloromethyl)-6-fluoro-1h-1,3-benzodiazole-4-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C9H6ClFN2O2
SMILES
C1=C(C=C2C(=C1C(=O)O)N=C(N2)CCl)F
InChI
InChI=1S/C9H6ClFN2O2/c10-3-7-12-6-2-4(11)1-5(9(14)15)8(6)13-7/h1-2H,3H2,(H,12,13)(H,14,15)
InChIKey
XUXZCTVCAIXAMK-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-fluoro-1H-benzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.01018 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01746 141.8
[M+Na]+ 250.99940 154.1
[M-H]- 227.00290 140.8
[M+NH4]+ 246.04400 160.1
[M+K]+ 266.97334 148.1
[M+H-H2O]+ 211.00744 135.4
[M+HCOO]- 273.00838 156.7
[M+CH3COO]- 287.02403 182.8
[M+Na-2H]- 248.98485 146.3
[M]+ 228.00963 143.6
[M]- 228.01073 143.6
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.