CID 16795674

120658-71-1

Structural Information

Molecular Formula
C10H7F3O3
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H7F3O3/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16)
InChIKey
WKPBMQOVUPFRHQ-UHFFFAOYSA-N
Compound name
2-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

232.03473 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04201 143.3
[M+Na]+ 255.02395 151.4
[M-H]- 231.02745 141.9
[M+NH4]+ 250.06855 160.3
[M+K]+ 270.99789 148.8
[M+H-H2O]+ 215.03199 135.5
[M+HCOO]- 277.03293 160.4
[M+CH3COO]- 291.04858 186.8
[M+Na-2H]- 253.00940 146.4
[M]+ 232.03418 139.6
[M]- 232.03528 139.6
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