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

17
Patents

202.04414 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.051416 137.8
[M+Na]+ 225.033358 145.5
[M-H]- 201.036864 137.6
[M+NH4]+ 220.077963 156.1
[M+K]+ 241.007298 143.7
[M+H-H2O]+ 185.041400 130.4
[M+HCOO]- 247.042341 157.6
[M+CH3COO]- 261.057991 182.2
[M+Na-2H]- 223.018806 141.2
[M]+ 202.04359142 136.3
[M]- 202.04468858 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