CID 6364610

111317-19-2

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

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

InChI

InChI=1S/C12H18O/c1-5-6-10(2)9-11(3)7-8-12(4)13/h5,7-10H,1,6H2,2-4H3/b8-7+,11-9+

InChIKey

IXZWQDWXMZBAEO-MFDVASPDSA-N

Compound name

(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 178.13577 Da
Monoisotopic Mass: 3.4
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]+	179.14305	143.5
[M+Na]+	201.12499	149.0
[M-H]-	177.12849	143.3
[M+NH4]+	196.16959	163.7
[M+K]+	217.09893	146.7
[M+H-H2O]+	161.13303	138.8
[M+HCOO]-	223.13397	163.5
[M+CH3COO]-	237.14962	184.9
[M+Na-2H]-	199.11044	143.9
[M]+	178.13522	143.7
[M]-	178.13632	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe