CID 165647063

2382350-97-0

Structural Information

Molecular Formula
C9H8F2O3
SMILES
C1=CC(=CC=C1[C@H](C(F)F)O)C(=O)O
InChI
InChI=1S/C9H8F2O3/c10-8(11)7(12)5-1-3-6(4-2-5)9(13)14/h1-4,7-8,12H,(H,13,14)/t7-/m1/s1
InChIKey
BINDKUNWJAPUSV-SSDOTTSWSA-N
Compound name
4-[(1R)-2,2-difluoro-1-hydroxyethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.04414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.051416 138.4
[M+Na]+ 225.033358 145.3
[M-H]- 201.036864 136.8
[M+NH4]+ 220.077963 155.8
[M+K]+ 241.007298 143.2
[M+H-H2O]+ 185.041400 131.3
[M+HCOO]- 247.042341 155.6
[M+CH3COO]- 261.057991 180.6
[M+Na-2H]- 223.018806 139.9
[M]+ 202.04359142 134.3
[M]- 202.04468858 134.3
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

No patent data available for this compound.