CID 20051

Methylsuccinic anhydride

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

CC1CC(=O)OC1=O

InChI

InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3

InChIKey

DFATXMYLKPCSCX-UHFFFAOYSA-N

Compound name

3-methyloxolane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 5949
Patents: 114.03169 Da
Monoisotopic Mass: 0.1
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]+	115.03897	116.2
[M+Na]+	137.02091	125.6
[M-H]-	113.02441	121.0
[M+NH4]+	132.06551	139.7
[M+K]+	152.99485	126.5
[M+H-H2O]+	97.028950	112.4
[M+HCOO]-	159.02989	140.1
[M+CH3COO]-	173.04554	166.6
[M+Na-2H]-	135.00636	122.3
[M]+	114.03114	116.8
[M]-	114.03224	116.8

Literature stripe

literature stripe

Patent stripe

patents stripe