CID 83854635

5-chloro-2-(difluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.99461 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.00189 133.4
[M+Na]+ 228.98383 143.3
[M-H]- 204.98733 133.7
[M+NH4]+ 224.02843 152.8
[M+K]+ 244.95777 139.3
[M+H-H2O]+ 188.99187 127.7
[M+HCOO]- 250.99281 148.9
[M+CH3COO]- 265.00846 182.1
[M+Na-2H]- 226.96928 136.4
[M]+ 205.99406 132.6
[M]- 205.99516 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

No patent data available for this compound.