CID 43349230

2-(difluoromethyl)-1h-1,3-benzodiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H6F2N2O2
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=N2)C(F)F
InChI
InChI=1S/C9H6F2N2O2/c10-7(11)8-12-5-2-1-4(9(14)15)3-6(5)13-8/h1-3,7H,(H,12,13)(H,14,15)
InChIKey
KMNBJTKSHJADAJ-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-3H-benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.03973 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04701 139.0
[M+Na]+ 235.02895 149.5
[M-H]- 211.03245 136.6
[M+NH4]+ 230.07355 156.6
[M+K]+ 251.00289 145.2
[M+H-H2O]+ 195.03699 131.0
[M+HCOO]- 257.03793 156.5
[M+CH3COO]- 271.05358 181.4
[M+Na-2H]- 233.01440 142.9
[M]+ 212.03918 136.8
[M]- 212.04028 136.8
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

patents stripe