CID 5708779

3,4,5-trifluorocinnamic acid

Structural Information

Molecular Formula

C₉H₅F₃O₂

SMILES

C1=C(C=C(C(=C1F)F)F)/C=C/C(=O)O

InChI

InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14)/b2-1+

InChIKey

PHIWFMZBVZFEQJ-OWOJBTEDSA-N

Compound name

(E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 202.02417 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.03145	145.4
[M+Na]+	225.01339	155.0
[M+NH4]+	220.05799	150.4
[M+K]+	240.98733	149.6
[M-H]-	201.01689	141.9
[M+Na-2H]-	222.99884	148.3
[M]+	202.02362	145.3
[M]-	202.02472	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe