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

197
Patents

172.03358 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04086 130.0
[M+Na]+ 195.02280 138.1
[M-H]- 171.02630 130.0
[M+NH4]+ 190.06740 149.5
[M+K]+ 210.99674 136.1
[M+H-H2O]+ 155.03084 123.1
[M+HCOO]- 217.03178 149.9
[M+CH3COO]- 231.04743 177.1
[M+Na-2H]- 193.00825 133.9
[M]+ 172.03303 126.6
[M]- 172.03413 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