CID 53693304

64317-84-6

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CC(=C1CCC(=O)C=C1)C

InChI

InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3,5H,4,6H2,1-2H3

InChIKey

BOSSBIJUZWPVGS-UHFFFAOYSA-N

Compound name

4-propan-2-ylidenecyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 136.08882 Da
Monoisotopic Mass: 1.8
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]+	137.09610	127.4
[M+Na]+	159.07804	134.1
[M-H]-	135.08154	130.9
[M+NH4]+	154.12264	149.3
[M+K]+	175.05198	132.6
[M+H-H2O]+	119.08608	122.5
[M+HCOO]-	181.08702	148.7
[M+CH3COO]-	195.10267	173.6
[M+Na-2H]-	157.06349	131.9
[M]+	136.08827	124.1
[M]-	136.08937	124.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe