CID 11953817

Propionate 3-nitronate

Structural Information

Molecular Formula
C3H5NO4
SMILES
C(/C=[N+](/O)\[O-])C(=O)O
InChI
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)
InChIKey
DCSLGQYKPBZRHI-UHFFFAOYSA-N
Compound name
N,3-dihydroxy-3-oxopropan-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

984
References

0
Patents

119.02186 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.029136 119.2
[M+Na]+ 142.011078 126.1
[M-H]- 118.014584 117.2
[M+NH4]+ 137.055683 139.4
[M+K]+ 157.985018 121.7
[M+H-H2O]+ 102.019120 119.9
[M+HCOO]- 164.020061 142.0
[M+CH3COO]- 178.035711 156.5
[M+Na-2H]- 139.996526 126.4
[M]+ 119.02131142 115.9
[M]- 119.02240858 115.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.