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
1
Annotation Hits

0
References

632
Patents

190.02417 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03145 131.2
[M+Na]+ 213.01339 141.5
[M-H]- 189.01689 130.5
[M+NH4]+ 208.05799 150.6
[M+K]+ 228.98733 138.6
[M+H-H2O]+ 173.02143 123.7
[M+HCOO]- 235.02237 151.0
[M+CH3COO]- 249.03802 181.4
[M+Na-2H]- 210.99884 134.4
[M]+ 190.02362 128.0
[M]- 190.02472 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