CID 5132792

3-acetylpyrrolidine-2,4-dione

Structural Information

Molecular Formula
C6H7NO3
SMILES
CC(=O)C1C(=O)CNC1=O
InChI
InChI=1S/C6H7NO3/c1-3(8)5-4(9)2-7-6(5)10/h5H,2H2,1H3,(H,7,10)
InChIKey
KBEZSONORPLPSB-UHFFFAOYSA-N
Compound name
3-acetylpyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

141.04259 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 125.8
[M+Na]+ 164.031808 134.2
[M-H]- 140.035314 127.0
[M+NH4]+ 159.076413 147.1
[M+K]+ 180.005748 132.9
[M+H-H2O]+ 124.039850 120.7
[M+HCOO]- 186.040791 146.5
[M+CH3COO]- 200.056441 169.7
[M+Na-2H]- 162.017256 128.3
[M]+ 141.04204142 123.3
[M]- 141.04313858 123.3
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