CID 5702795

58897-74-8

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

C1CCC(CC1)C2=CC=C(C=C2)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C16H18O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,19)/b11-10+

InChIKey

YJJOPFUDTMESJU-ZHACJKMWSA-N

Compound name

(E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 258.12558 Da
Monoisotopic Mass: 3.9
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]+	259.13286	160.0
[M+Na]+	281.11480	163.4
[M-H]-	257.11830	164.1
[M+NH4]+	276.15940	175.3
[M+K]+	297.08874	159.6
[M+H-H2O]+	241.12284	152.8
[M+HCOO]-	303.12378	177.1
[M+CH3COO]-	317.13943	192.4
[M+Na-2H]-	279.10025	160.5
[M]+	258.12503	154.9
[M]-	258.12613	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe