CID 17999352

651047-33-5

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=C(C(=CC(=C1F)F)F)CCC(=O)O
InChI
InChI=1S/C9H7F3O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)
InChIKey
OMEITIOVLWUOPR-UHFFFAOYSA-N
Compound name
3-(2,4,5-trifluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

204.03981 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 136.0
[M+Na]+ 227.029028 145.9
[M-H]- 203.032534 135.1
[M+NH4]+ 222.073633 154.8
[M+K]+ 243.002968 142.7
[M+H-H2O]+ 187.037070 128.3
[M+HCOO]- 249.038011 155.5
[M+CH3COO]- 263.053661 184.4
[M+Na-2H]- 225.014476 138.7
[M]+ 204.03926142 133.2
[M]- 204.04035858 133.2
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