CID 2063575

4-(chlorodifluoromethoxy)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.98953 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99681 137.1
[M+Na]+ 244.97875 146.7
[M-H]- 220.98225 137.3
[M+NH4]+ 240.02335 155.6
[M+K]+ 260.95269 143.1
[M+H-H2O]+ 204.98679 131.3
[M+HCOO]- 266.98773 152.2
[M+CH3COO]- 281.00338 182.5
[M+Na-2H]- 242.96420 142.8
[M]+ 221.98898 137.4
[M]- 221.99008 137.4
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.