CID 5702897

4-fluoro-3-(trifluoromethyl)cinnamic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

234.0304 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.03768 143.0
[M+Na]+ 257.01962 152.4
[M-H]- 233.02312 140.6
[M+NH4]+ 252.06422 160.3
[M+K]+ 272.99356 148.4
[M+H-H2O]+ 217.02766 134.6
[M+HCOO]- 279.02860 159.7
[M+CH3COO]- 293.04425 187.2
[M+Na-2H]- 255.00507 145.9
[M]+ 234.02985 137.5
[M]- 234.03095 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