CID 2777950

2,4,5-trifluorophenylacetic acid

Structural Information

Molecular Formula
C8H5F3O2
SMILES
C1=C(C(=CC(=C1F)F)F)CC(=O)O
InChI
InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKey
YSQLGGQUQDTBSL-UHFFFAOYSA-N
Compound name
2-(2,4,5-trifluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

643
Patents

190.02417 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.031446 131.2
[M+Na]+ 213.013388 141.5
[M-H]- 189.016894 130.5
[M+NH4]+ 208.057993 150.6
[M+K]+ 228.987328 138.6
[M+H-H2O]+ 173.021430 123.7
[M+HCOO]- 235.022371 151.0
[M+CH3COO]- 249.038021 181.4
[M+Na-2H]- 210.998836 134.4
[M]+ 190.02362142 128.0
[M]- 190.02471858 128.0
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