CID 9855943

3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid

Structural Information

Molecular Formula
C9H7F3O3
SMILES
C1=CC=C(C=C1)C(C(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)8(15,7(13)14)6-4-2-1-3-5-6/h1-5,15H,(H,13,14)
InChIKey
XXYXYHGJDXFJPH-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

80
Patents

220.03473 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04201 140.8
[M+Na]+ 243.02395 148.3
[M-H]- 219.02745 138.0
[M+NH4]+ 238.06855 157.5
[M+K]+ 258.99789 145.6
[M+H-H2O]+ 203.03199 133.7
[M+HCOO]- 265.03293 155.9
[M+CH3COO]- 279.04858 180.5
[M+Na-2H]- 241.00940 146.7
[M]+ 220.03418 135.2
[M]- 220.03528 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe