CID 45080674

150821-42-4

Structural Information

Molecular Formula
C9H7F3O3
SMILES
C1=CC(=CC=C1[C@H](C(F)(F)F)O)C(=O)O
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m1/s1
InChIKey
XIFJNKHTLXGSPU-SSDOTTSWSA-N
Compound name
4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.03473 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.042006 140.6
[M+Na]+ 243.023948 148.3
[M-H]- 219.027454 137.9
[M+NH4]+ 238.068553 157.4
[M+K]+ 258.997888 145.7
[M+H-H2O]+ 203.031990 133.1
[M+HCOO]- 265.032931 156.2
[M+CH3COO]- 279.048581 182.2
[M+Na-2H]- 241.009396 143.6
[M]+ 220.03418142 135.3
[M]- 220.03527858 135.3
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.