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

982
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]+ 120.02914 119.2
[M+Na]+ 142.01108 126.1
[M-H]- 118.01458 117.2
[M+NH4]+ 137.05568 139.4
[M+K]+ 157.98502 121.7
[M+H-H2O]+ 102.01912 119.9
[M+HCOO]- 164.02006 142.0
[M+CH3COO]- 178.03571 156.5
[M+Na-2H]- 139.99653 126.4
[M]+ 119.02131 115.9
[M]- 119.02241 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.