CID 5368938

(e)-tagetone

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC(C)CC(=O)/C=C(\C)/C=C

InChI

InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7+

InChIKey

RJXKHBTYHGBOKV-VQHVLOKHSA-N

Compound name

(5E)-2,6-dimethylocta-5,7-dien-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 152.12012 Da
Monoisotopic Mass: 3.1
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]+	153.12740	135.7
[M+Na]+	175.10934	141.7
[M-H]-	151.11284	135.8
[M+NH4]+	170.15394	157.0
[M+K]+	191.08328	140.5
[M+H-H2O]+	135.11738	131.3
[M+HCOO]-	197.11832	156.2
[M+CH3COO]-	211.13397	180.4
[M+Na-2H]-	173.09479	137.2
[M]+	152.11957	135.9
[M]-	152.12067	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe