CID 28791433

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

Structural Information

Molecular Formula

C₁₁H₉F₃O₂

SMILES

C/C(=C\C(=O)O)/C1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C11H9F3O2/c1-7(6-10(15)16)8-2-4-9(5-3-8)11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6+

InChIKey

FTSHJZABYZAUAG-VOTSOKGWSA-N

Compound name

(E)-3-[4-(trifluoromethyl)phenyl]but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 230.05547 Da
Monoisotopic Mass: 3.4
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]+	231.06275	153.7
[M+Na]+	253.04469	161.7
[M+NH4]+	248.08929	158.2
[M+K]+	269.01863	157.5
[M-H]-	229.04819	149.3
[M+Na-2H]-	251.03014	156.2
[M]+	230.05492	153.2
[M]-	230.05602	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe