CID 6436994

3-hexenyl 3-methylisocrotonate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC/C=C/CCOC(=O)C=C(C)C

InChI

InChI=1S/C11H18O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+

InChIKey

NIWIFUKCMGYZHJ-AATRIKPKSA-N

Compound name

[(E)-hex-3-enyl] 3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 182.13068 Da
Monoisotopic Mass: 3.3
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]+	183.137956	144.2
[M+Na]+	205.119898	150.1
[M-H]-	181.123404	144.0
[M+NH4]+	200.164503	164.4
[M+K]+	221.093838	148.7
[M+H-H2O]+	165.127940	139.3
[M+HCOO]-	227.128881	165.6
[M+CH3COO]-	241.144531	183.2
[M+Na-2H]-	203.105346	146.3
[M]+	182.13013142	146.7
[M]-	182.13122858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe