CID 11953817

3-aci-nitropropanoate

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

976
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 119.3
[M+Na]+ 142.01108 128.8
[M+NH4]+ 137.05568 125.7
[M+K]+ 157.98502 128.4
[M-H]- 118.01458 117.8
[M+Na-2H]- 139.99653 121.3
[M]+ 119.02131 119.6
[M]- 119.02241 119.6
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.