CID 719451

3-(trifluoromethyl)cinnamic acid

Structural Information

Molecular Formula
C10H7F3O2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChIKey
KSBWHDDGWSYETA-SNAWJCMRSA-N
Compound name
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

667
Patents

216.03981 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04709 140.8
[M+Na]+ 239.02903 149.3
[M-H]- 215.03253 139.4
[M+NH4]+ 234.07363 158.7
[M+K]+ 255.00297 145.7
[M+H-H2O]+ 199.03707 133.2
[M+HCOO]- 261.03801 158.7
[M+CH3COO]- 275.05366 183.2
[M+Na-2H]- 237.01448 145.0
[M]+ 216.03926 136.2
[M]- 216.04036 136.2
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