CID 67151258

3-hexenoic acid, cyclopropylmethyl ester

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCC=CCC(=O)OCC1CC1

InChI

InChI=1S/C10H16O2/c1-2-3-4-5-10(11)12-8-9-6-7-9/h3-4,9H,2,5-8H2,1H3

InChIKey

MHKKFRQKYWBFON-UHFFFAOYSA-N

Compound name

cyclopropylmethyl hex-3-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 168.11504 Da
Monoisotopic Mass: 2.3
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]+	169.12232	138.5
[M+Na]+	191.10426	149.7
[M+NH4]+	186.14886	146.5
[M+K]+	207.07820	145.2
[M-H]-	167.10776	145.5
[M+Na-2H]-	189.08971	145.0
[M]+	168.11449	142.9
[M]-	168.11559	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe