CID 842614

3-(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H6F2O3
SMILES
C1=CC(=CC(=C1)OC(F)F)C(=O)O
InChI
InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
OKKDGIXOKWOMRD-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

179
Patents

188.0285 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.035776 133.0
[M+Na]+ 211.017718 141.1
[M-H]- 187.021224 133.0
[M+NH4]+ 206.062323 151.8
[M+K]+ 226.991658 139.6
[M+H-H2O]+ 171.025760 125.9
[M+HCOO]- 233.026701 153.2
[M+CH3COO]- 247.042351 179.2
[M+Na-2H]- 209.003166 137.0
[M]+ 188.02795142 131.1
[M]- 188.02904858 131.1
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