CID 7742

Gamma-heptalactone

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCC1CCC(=O)O1

InChI

InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3

InChIKey

VLSVVMPLPMNWBH-UHFFFAOYSA-N

Compound name

5-propyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6
References: 4082
Patents: 128.08372 Da
Monoisotopic Mass: 1.1
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]+	129.09100	125.2
[M+Na]+	151.07294	132.5
[M-H]-	127.07644	129.2
[M+NH4]+	146.11754	147.9
[M+K]+	167.04688	133.1
[M+H-H2O]+	111.08098	120.7
[M+HCOO]-	173.08192	147.9
[M+CH3COO]-	187.09757	170.3
[M+Na-2H]-	149.05839	130.6
[M]+	128.08317	125.3
[M]-	128.08427	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe