CID 12584678

2,6-dimethyl-5-heptenoic acid

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(CCC=C(C)C)C(=O)O

InChI

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

InChIKey

YZGRYUUGPWDZTQ-UHFFFAOYSA-N

Compound name

2,6-dimethylhept-5-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 156.11504 Da
Monoisotopic Mass: 2.6
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	137.2
[M+Na]+	179.10426	142.8
[M-H]-	155.10776	135.9
[M+NH4]+	174.14886	157.5
[M+K]+	195.07820	142.0
[M+H-H2O]+	139.11230	132.8
[M+HCOO]-	201.11324	156.5
[M+CH3COO]-	215.12889	177.6
[M+Na-2H]-	177.08971	138.4
[M]+	156.11449	137.2
[M]-	156.11559	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe