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

3
Annotation Hits: 0
References: 41
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]+	169.122316	139.5
[M+Na]+	191.104258	147.6
[M-H]-	167.107764	143.8
[M+NH4]+	186.148863	155.4
[M+K]+	207.078198	145.2
[M+H-H2O]+	151.112300	133.4
[M+HCOO]-	213.113241	162.4
[M+CH3COO]-	227.128891	182.7
[M+Na-2H]-	189.089706	143.9
[M]+	168.11449142	144.2
[M]-	168.11558858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe