CID 12844

Delta-dodecalactone

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCC1CCCC(=O)O1

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3

InChIKey

QRPLZGZHJABGRS-UHFFFAOYSA-N

Compound name

6-heptyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 11
References: 5309
Patents: 198.16199 Da
Monoisotopic Mass: 3.6
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]+	199.169266	147.9
[M+Na]+	221.151208	152.2
[M-H]-	197.154714	150.9
[M+NH4]+	216.195813	166.0
[M+K]+	237.125148	151.7
[M+H-H2O]+	181.159250	141.9
[M+HCOO]-	243.160191	166.9
[M+CH3COO]-	257.175841	185.8
[M+Na-2H]-	219.136656	151.9
[M]+	198.16144142	147.8
[M]-	198.16253858	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe