CID 3016966

3-cyclotetradecen-1-one

Structural Information

Molecular Formula

C₁₄H₂₄O

SMILES

C1CCCCCC(=O)CC=CCCCC1

InChI

InChI=1S/C14H24O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h8,10H,1-7,9,11-13H2

InChIKey

IQPHHDUFUOUJFQ-UHFFFAOYSA-N

Compound name

cyclotetradec-3-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 208.18271 Da
Monoisotopic Mass: 4.9
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]+	209.18999	148.9
[M+Na]+	231.17193	150.7
[M-H]-	207.17543	149.3
[M+NH4]+	226.21653	164.2
[M+K]+	247.14587	149.6
[M+H-H2O]+	191.17997	145.9
[M+HCOO]-	253.18091	165.7
[M+CH3COO]-	267.19656	178.5
[M+Na-2H]-	229.15738	150.6
[M]+	208.18216	137.6
[M]-	208.18326	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.