CID 165472594

1-methyl-5-(trifluoromethyl)-1h-1,3-benzodiazole-6-carboxylic acid

Structural Information

Molecular Formula
C10H7F3N2O2
SMILES
CN1C=NC2=C1C=C(C(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C10H7F3N2O2/c1-15-4-14-7-3-6(10(11,12)13)5(9(16)17)2-8(7)15/h2-4H,1H3,(H,16,17)
InChIKey
ZDLWNSOPYXBSMY-UHFFFAOYSA-N
Compound name
3-methyl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.04596 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.053236 146.9
[M+Na]+ 267.035178 159.1
[M-H]- 243.038684 145.1
[M+NH4]+ 262.079783 164.5
[M+K]+ 283.009118 155.0
[M+H-H2O]+ 227.043220 138.4
[M+HCOO]- 289.044161 163.9
[M+CH3COO]- 303.059811 189.7
[M+Na-2H]- 265.020626 151.5
[M]+ 244.04541142 146.1
[M]- 244.04650858 146.1
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.