CID 137938196

3-chloro-5-(difluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5ClF2O2
SMILES
C1=C(C=C(C=C1C(=O)O)Cl)C(F)F
InChI
InChI=1S/C8H5ClF2O2/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,7H,(H,12,13)
InChIKey
YMHXZXLCQOUVEY-UHFFFAOYSA-N
Compound name
3-chloro-5-(difluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
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 137.2
[M+Na]+ 228.98383 148.4
[M+NH4]+ 224.02843 143.9
[M+K]+ 244.95777 143.3
[M-H]- 204.98733 135.3
[M+Na-2H]- 226.96928 141.9
[M]+ 205.99406 138.2
[M]- 205.99516 138.2
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