CID 138540

3-methylpyrrolidine-2,5-dione

Structural Information

Molecular Formula
C5H7NO2
SMILES
CC1CC(=O)NC1=O
InChI
InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h3H,2H2,1H3,(H,6,7,8)
InChIKey
KAJJUFUPJGVIFJ-UHFFFAOYSA-N
Compound name
3-methylpyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1137
Patents

113.047676 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 119.6
[M+Na]+ 136.036894 128.5
[M-H]- 112.040400 120.8
[M+NH4]+ 131.081499 142.3
[M+K]+ 152.010834 127.1
[M+H-H2O]+ 96.044936 114.7
[M+HCOO]- 158.045877 141.3
[M+CH3COO]- 172.061527 164.5
[M+Na-2H]- 134.022342 123.8
[M]+ 113.04712742 116.7
[M]- 113.04822458 116.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe