CID 105459

67589-47-3

Structural Information

Molecular Formula

C₁₉H₂₈O₃

SMILES

CCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OCC

InChI

InChI=1S/C19H28O3/c1-3-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(12-14-18)21-4-2/h11-16H,3-10H2,1-2H3

InChIKey

JAYBMJPZPJBTQZ-UHFFFAOYSA-N

Compound name

(4-ethoxyphenyl) 4-butylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 620
Patents: 304.20386 Da
Monoisotopic Mass: 6.0
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]+	305.21114	175.5
[M+Na]+	327.19308	186.8
[M+NH4]+	322.23768	183.1
[M+K]+	343.16702	179.1
[M-H]-	303.19658	179.1
[M+Na-2H]-	325.17853	181.0
[M]+	304.20331	178.0
[M]-	304.20441	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe