CID 14461296

3-(difluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H6F2O2
SMILES
C1=CC(=CC(=C1)C(=O)O)C(F)F
InChI
InChI=1S/C8H6F2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7H,(H,11,12)
InChIKey
LIACRDFNWIGRCX-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

172.03358 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.040856 130.0
[M+Na]+ 195.022798 138.1
[M-H]- 171.026304 130.0
[M+NH4]+ 190.067403 149.5
[M+K]+ 210.996738 136.1
[M+H-H2O]+ 155.030840 123.1
[M+HCOO]- 217.031781 149.9
[M+CH3COO]- 231.047431 177.1
[M+Na-2H]- 193.008246 133.9
[M]+ 172.03303142 126.6
[M]- 172.03412858 126.6
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

patents stripe