CID 89976263

32585-08-3

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

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

InChI

InChI=1S/C9H16O2/c1-7(2)5-8(3)6-9(10)11-4/h6-7H,5H2,1-4H3/b8-6+

InChIKey

NTCOGTNGVBDCEV-SOFGYWHQSA-N

Compound name

methyl (E)-3,5-dimethylhex-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 156.11504 Da
Monoisotopic Mass: 2.8
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]+	157.12232	136.3
[M+Na]+	179.10426	142.4
[M-H]-	155.10776	136.5
[M+NH4]+	174.14886	157.5
[M+K]+	195.07820	142.6
[M+H-H2O]+	139.11230	131.7
[M+HCOO]-	201.11324	157.1
[M+CH3COO]-	215.12889	179.6
[M+Na-2H]-	177.08971	138.2
[M]+	156.11449	138.2
[M]-	156.11559	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe