CID 19622773

3-(2,2-difluoroethoxy)benzoic acid

Structural Information

Molecular Formula
C9H8F2O3
SMILES
C1=CC(=CC(=C1)OCC(F)F)C(=O)O
InChI
InChI=1S/C9H8F2O3/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKey
VNUDXYRBOOGWJL-UHFFFAOYSA-N
Compound name
3-(2,2-difluoroethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

202.04414 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05142 137.8
[M+Na]+ 225.03336 145.5
[M-H]- 201.03686 137.6
[M+NH4]+ 220.07796 156.1
[M+K]+ 241.00730 143.7
[M+H-H2O]+ 185.04140 130.4
[M+HCOO]- 247.04234 157.6
[M+CH3COO]- 261.05799 182.2
[M+Na-2H]- 223.01881 141.2
[M]+ 202.04359 136.3
[M]- 202.04469 136.3
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