CID 153434933

Methyl(3e)-5,5-dimethylhex-3-enoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(C)(C)/C=C/CC(=O)OC

InChI

InChI=1S/C9H16O2/c1-9(2,3)7-5-6-8(10)11-4/h5,7H,6H2,1-4H3/b7-5+

InChIKey

JXTGLLKAOIUVMJ-FNORWQNLSA-N

Compound name

methyl (E)-5,5-dimethylhex-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 156.11504 Da
Monoisotopic Mass: 2.4
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]+	157.12232	135.6
[M+Na]+	179.10426	142.7
[M-H]-	155.10776	136.0
[M+NH4]+	174.14886	157.1
[M+K]+	195.07820	142.4
[M+H-H2O]+	139.11230	131.6
[M+HCOO]-	201.11324	156.9
[M+CH3COO]-	215.12889	177.5
[M+Na-2H]-	177.08971	140.7
[M]+	156.11449	138.3
[M]-	156.11559	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe