CID 101658

3-(trifluoromethyl)mandelic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

220.03473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04201 148.3
[M+Na]+ 243.02395 155.7
[M+NH4]+ 238.06855 152.4
[M+K]+ 258.99789 152.8
[M-H]- 219.02745 143.2
[M+Na-2H]- 241.00940 150.5
[M]+ 220.03418 147.4
[M]- 220.03528 147.4
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

patents stripe