CID 58149932

3-chloro-4-(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H5ClF2O3
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)OC(F)F
InChI
InChI=1S/C8H5ClF2O3/c9-5-3-4(7(12)13)1-2-6(5)14-8(10)11/h1-3,8H,(H,12,13)
InChIKey
SLPNPJPSQCADEB-UHFFFAOYSA-N
Compound name
3-chloro-4-(difluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

221.98953 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99681 139.9
[M+Na]+ 244.97875 150.6
[M+NH4]+ 240.02335 146.0
[M+K]+ 260.95269 146.1
[M-H]- 220.98225 137.5
[M+Na-2H]- 242.96420 144.1
[M]+ 221.98898 140.6
[M]- 221.99008 140.6
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