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]+ 229.017456 141.8
[M+Na]+ 250.999398 154.1
[M-H]- 227.002904 140.8
[M+NH4]+ 246.044003 160.1
[M+K]+ 266.973338 148.1
[M+H-H2O]+ 211.007440 135.4
[M+HCOO]- 273.008381 156.7
[M+CH3COO]- 287.024031 182.8
[M+Na-2H]- 248.984846 146.3
[M]+ 228.00963142 143.6
[M]- 228.01072858 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.