CID 5702898

5-fluoro-2-(trifluoromethyl)cinnamic acid

Structural Information

Molecular Formula
C10H6F4O2
SMILES
C1=CC(=C(C=C1F)/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H6F4O2/c11-7-2-3-8(10(12,13)14)6(5-7)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+
InChIKey
LGTHHQOWFLXKQU-DAFODLJHSA-N
Compound name
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

234.0304 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.037676 143.0
[M+Na]+ 257.019618 152.4
[M-H]- 233.023124 140.6
[M+NH4]+ 252.064223 160.3
[M+K]+ 272.993558 148.4
[M+H-H2O]+ 217.027660 134.6
[M+HCOO]- 279.028601 159.7
[M+CH3COO]- 293.044251 187.2
[M+Na-2H]- 255.005066 145.9
[M]+ 234.02985142 137.5
[M]- 234.03094858 137.5
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