CID 61990

3-heptyldihydro-5-methyl-2(3h)-furanone

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCC1CC(OC1=O)C

InChI

InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3

InChIKey

ZFKUTGNRVJOCIO-UHFFFAOYSA-N

Compound name

3-heptyl-5-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 180
Patents: 198.16199 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]+	199.16927	148.0
[M+Na]+	221.15121	154.2
[M-H]-	197.15471	151.5
[M+NH4]+	216.19581	168.3
[M+K]+	237.12515	153.4
[M+H-H2O]+	181.15925	142.9
[M+HCOO]-	243.16019	169.1
[M+CH3COO]-	257.17584	186.6
[M+Na-2H]-	219.13666	150.1
[M]+	198.16144	150.4
[M]-	198.16254	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe