CID 177800100

4-(1,2-difluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H8F2O2
SMILES
C1=CC(=CC=C1C(CF)F)C(=O)O
InChI
InChI=1S/C9H8F2O2/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKey
LCUGJPAOZOGZKW-UHFFFAOYSA-N
Compound name
4-(1,2-difluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.04924 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.056516 134.8
[M+Na]+ 209.038458 142.5
[M-H]- 185.041964 134.6
[M+NH4]+ 204.083063 153.7
[M+K]+ 225.012398 140.2
[M+H-H2O]+ 169.046500 127.6
[M+HCOO]- 231.047441 154.4
[M+CH3COO]- 245.063091 180.1
[M+Na-2H]- 207.023906 138.1
[M]+ 186.04869142 131.7
[M]- 186.04978858 131.7
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.