CID 20739325

4-(difluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H6F2O2
SMILES
C1=CC(=CC=C1C(F)F)C(=O)O
InChI
InChI=1S/C8H6F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7H,(H,11,12)
InChIKey
AVYXJQFZBUXNHB-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

172.03358 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe