CID 81827960

2-fluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C10H5F5O2
SMILES
C1=CC(=C(C=C1/C=C(/C(=O)O)\F)C(F)(F)F)F
InChI
InChI=1S/C10H5F5O2/c11-7-2-1-5(4-8(12)9(16)17)3-6(7)10(13,14)15/h1-4H,(H,16,17)/b8-4-
InChIKey
LAMSHLIGIFXYJZ-YWEYNIOJSA-N
Compound name
(Z)-2-fluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.02097 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.028246 145.4
[M+Na]+ 275.010188 154.7
[M-H]- 251.013694 141.7
[M+NH4]+ 270.054793 161.9
[M+K]+ 290.984128 150.7
[M+H-H2O]+ 235.018230 136.2
[M+HCOO]- 297.019171 160.0
[M+CH3COO]- 311.034821 191.0
[M+Na-2H]- 272.995636 146.6
[M]+ 252.02042142 138.0
[M]- 252.02151858 138.0
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

No patent data available for this compound.