CID 165647063

4-[(1r)-2,2-difluoro-1-hydroxyethyl]benzoicacid

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]+ 203.05142 138.4
[M+Na]+ 225.03336 145.3
[M-H]- 201.03686 136.8
[M+NH4]+ 220.07796 155.8
[M+K]+ 241.00730 143.2
[M+H-H2O]+ 185.04140 131.3
[M+HCOO]- 247.04234 155.6
[M+CH3COO]- 261.05799 180.6
[M+Na-2H]- 223.01881 139.9
[M]+ 202.04359 134.3
[M]- 202.04469 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.