CID 166356

72927-87-8

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CCCCCCC=C1CCCCC1=O

InChI

InChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h9H,2-8,10-11H2,1H3

InChIKey

CSVZOOMJWBCXPP-UHFFFAOYSA-N

Compound name

2-heptylidenecyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 194.16707 Da
Monoisotopic Mass: 4.3
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]+	195.174346	147.8
[M+Na]+	217.156288	152.0
[M-H]-	193.159794	150.1
[M+NH4]+	212.200893	167.3
[M+K]+	233.130228	149.2
[M+H-H2O]+	177.164330	141.9
[M+HCOO]-	239.165271	167.4
[M+CH3COO]-	253.180921	185.3
[M+Na-2H]-	215.141736	150.3
[M]+	194.16652142	145.3
[M]-	194.16761858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe