CID 11499292

2-(difluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

172.03358 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe