CID 21904606

3-chloro-5-(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula

C₈H₅ClF₂O₃

SMILES

C1=C(C=C(C=C1OC(F)F)Cl)C(=O)O

InChI

InChI=1S/C8H5ClF2O3/c9-5-1-4(7(12)13)2-6(3-5)14-8(10)11/h1-3,8H,(H,12,13)

InChIKey

WOQULMFOHBBORM-UHFFFAOYSA-N

Compound name

3-chloro-5-(difluoromethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 221.98953 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe