CID 130336

5-oxoprolinal

Structural Information

Molecular Formula
C5H7NO2
SMILES
C1CC(=O)N[C@@H]1C=O
InChI
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1
InChIKey
XBGYMVTXOUKXLG-BYPYZUCNSA-N
Compound name
(2S)-5-oxopyrrolidine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

101
References

2856
Patents

113.047676 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 120.3
[M+Na]+ 136.036894 128.3
[M-H]- 112.040400 121.1
[M+NH4]+ 131.081499 142.6
[M+K]+ 152.010834 126.9
[M+H-H2O]+ 96.044936 115.1
[M+HCOO]- 158.045877 142.0
[M+CH3COO]- 172.061527 163.4
[M+Na-2H]- 134.022342 125.1
[M]+ 113.04712742 117.0
[M]- 113.04822458 117.0
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