CID 85453

Allyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C=CCOC(=O)C1CCCCC1

InChI

InChI=1S/C10H16O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2,9H,1,3-8H2

InChIKey

AIPJCMMALQPRMK-UHFFFAOYSA-N

Compound name

prop-2-enyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 168.11504 Da
Monoisotopic Mass: 2.8
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]+	169.122316	138.4
[M+Na]+	191.104258	142.6
[M-H]-	167.107764	140.8
[M+NH4]+	186.148863	158.4
[M+K]+	207.078198	141.4
[M+H-H2O]+	151.112300	132.7
[M+HCOO]-	213.113241	158.1
[M+CH3COO]-	227.128891	177.9
[M+Na-2H]-	189.089706	141.8
[M]+	168.11449142	135.1
[M]-	168.11558858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe