CID 16058296

(r-(e))-5-isopropyl-8-methylnona-6,8-dien-2-one

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC(C)[C@@H](CCC(=O)C)/C=C/C(=C)C

InChI

InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m1/s1

InChIKey

PQDRXUSSKFWCFA-STMXVASLSA-N

Compound name

(5R,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 2224
Patents: 194.16707 Da
Monoisotopic Mass: 3.7
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]+	195.17435	149.6
[M+Na]+	217.15629	154.1
[M-H]-	193.15979	149.2
[M+NH4]+	212.20089	169.0
[M+K]+	233.13023	152.6
[M+H-H2O]+	177.16433	144.7
[M+HCOO]-	239.16527	168.0
[M+CH3COO]-	253.18092	190.4
[M+Na-2H]-	215.14174	148.2
[M]+	194.16652	150.2
[M]-	194.16762	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe