CID 93019

6090-09-1

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1=CCC(CC1)C(=O)C

InChI

InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3

InChIKey

HOBBEYSRFFJETF-UHFFFAOYSA-N

Compound name

1-(4-methylcyclohex-3-en-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 153
Patents: 138.10446 Da
Monoisotopic Mass: 1.3
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]+	139.11174	128.7
[M+Na]+	161.09368	135.1
[M-H]-	137.09718	132.2
[M+NH4]+	156.13828	150.6
[M+K]+	177.06762	134.2
[M+H-H2O]+	121.10172	123.7
[M+HCOO]-	183.10266	149.9
[M+CH3COO]-	197.11831	175.2
[M+Na-2H]-	159.07913	133.2
[M]+	138.10391	126.3
[M]-	138.10501	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe