CID 67695

351-35-9

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
BLXXCCIBGGBDHI-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2011
Patents

204.03981 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 137.3
[M+Na]+ 227.029028 145.9
[M-H]- 203.032534 136.1
[M+NH4]+ 222.073633 155.7
[M+K]+ 243.002968 143.1
[M+H-H2O]+ 187.037070 129.8
[M+HCOO]- 249.038011 155.3
[M+CH3COO]- 263.053661 181.7
[M+Na-2H]- 225.014476 142.0
[M]+ 204.03926142 133.1
[M]- 204.04035858 133.1
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