CID 14682370

2,6-dimethyl-7-octen-3-one

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

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

InChI

InChI=1S/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,8-9H,1,6-7H2,2-4H3

InChIKey

YKQHXMHPGBDHLV-UHFFFAOYSA-N

Compound name

2,6-dimethyloct-7-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 154.13577 Da
Monoisotopic Mass: 2.7
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]+	155.143046	137.4
[M+Na]+	177.124988	143.0
[M-H]-	153.128494	137.4
[M+NH4]+	172.169593	158.6
[M+K]+	193.098928	142.4
[M+H-H2O]+	137.133030	132.9
[M+HCOO]-	199.133971	157.6
[M+CH3COO]-	213.149621	182.0
[M+Na-2H]-	175.110436	138.8
[M]+	154.13522142	138.4
[M]-	154.13631858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe