CID 22101426

4-chloro-2-(difluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5ClF2O2
SMILES
C1=CC(=C(C=C1Cl)C(F)F)C(=O)O
InChI
InChI=1S/C8H5ClF2O2/c9-4-1-2-5(8(12)13)6(3-4)7(10)11/h1-3,7H,(H,12,13)
InChIKey
MIUSIKIQFDFKHH-UHFFFAOYSA-N
Compound name
4-chloro-2-(difluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

205.99461 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.001886 133.4
[M+Na]+ 228.983828 143.3
[M-H]- 204.987334 133.7
[M+NH4]+ 224.028433 152.8
[M+K]+ 244.957768 139.3
[M+H-H2O]+ 188.991870 127.7
[M+HCOO]- 250.992811 148.9
[M+CH3COO]- 265.008461 182.1
[M+Na-2H]- 226.969276 136.4
[M]+ 205.99406142 132.6
[M]- 205.99515858 132.6
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