CID 6429317

3-methyl-3-butenyl hexanoate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCC(=O)OCCC(=C)C

InChI

InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3

InChIKey

PFKCNOUVNPEGIF-UHFFFAOYSA-N

Compound name

3-methylbut-3-enyl hexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 184.14633 Da
Monoisotopic Mass: 3.8
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]+	185.153606	145.6
[M+Na]+	207.135548	151.1
[M-H]-	183.139054	145.3
[M+NH4]+	202.180153	165.6
[M+K]+	223.109488	150.2
[M+H-H2O]+	167.143590	140.5
[M+HCOO]-	229.144531	166.8
[M+CH3COO]-	243.160181	185.4
[M+Na-2H]-	205.120996	147.6
[M]+	184.14578142	149.0
[M]-	184.14687858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe