CID 235910

Butylsuccinic anhydride

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CCCCC1CC(=O)OC1=O

InChI

InChI=1S/C8H12O3/c1-2-3-4-6-5-7(9)11-8(6)10/h6H,2-5H2,1H3

InChIKey

NSJAWXMCLJVBPM-UHFFFAOYSA-N

Compound name

3-butyloxolane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1323
Patents: 156.07864 Da
Monoisotopic Mass: 1.6
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]+	157.085916	130.5
[M+Na]+	179.067858	138.7
[M-H]-	155.071364	134.8
[M+NH4]+	174.112463	152.3
[M+K]+	195.041798	138.8
[M+H-H2O]+	139.075900	126.1
[M+HCOO]-	201.076841	153.4
[M+CH3COO]-	215.092491	175.7
[M+Na-2H]-	177.053306	134.9
[M]+	156.07809142	132.2
[M]-	156.07918858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe