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]+ 221.04201 140.6
[M+Na]+ 243.02395 148.3
[M-H]- 219.02745 137.9
[M+NH4]+ 238.06855 157.4
[M+K]+ 258.99789 145.7
[M+H-H2O]+ 203.03199 133.1
[M+HCOO]- 265.03293 156.2
[M+CH3COO]- 279.04858 182.2
[M+Na-2H]- 241.00940 143.6
[M]+ 220.03418 135.3
[M]- 220.03528 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.