CID 19826

3926-76-9

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC1CC(C(=O)O1)CC=C

InChI

InChI=1S/C8H12O2/c1-3-4-7-5-6(2)10-8(7)9/h3,6-7H,1,4-5H2,2H3

InChIKey

QRTWZKAHRTZCAK-UHFFFAOYSA-N

Compound name

5-methyl-3-prop-2-enyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 140.08372 Da
Monoisotopic Mass: 1.8
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]+	141.09100	127.6
[M+Na]+	163.07294	135.8
[M-H]-	139.07644	131.9
[M+NH4]+	158.11754	150.1
[M+K]+	179.04688	135.5
[M+H-H2O]+	123.08098	123.4
[M+HCOO]-	185.08192	150.2
[M+CH3COO]-	199.09757	173.6
[M+Na-2H]-	161.05839	132.0
[M]+	140.08317	127.9
[M]-	140.08427	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe