CID 5370101

6-methyl-3,5-heptadien-2-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

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

InChI

InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+

InChIKey

KSKXSFZGARKWOW-GQCTYLIASA-N

Compound name

(3E)-6-methylhepta-3,5-dien-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 558
Patents: 124.08881 Da
Monoisotopic Mass: 2.0
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]+	125.09609	126.7
[M+Na]+	147.07803	133.7
[M-H]-	123.08153	127.1
[M+NH4]+	142.12263	149.2
[M+K]+	163.05197	132.7
[M+H-H2O]+	107.08607	122.6
[M+HCOO]-	169.08701	148.8
[M+CH3COO]-	183.10266	172.8
[M+Na-2H]-	145.06348	130.5
[M]+	124.08826	126.7
[M]-	124.08936	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe