CID 313475

Nitromalonaldehyde

Structural Information

Molecular Formula
C3H3NO4
SMILES
C(=O)C(C=O)[N+](=O)[O-]
InChI
InChI=1S/C3H3NO4/c5-1-3(2-6)4(7)8/h1-3H
InChIKey
WQDQLOXQQUFECI-UHFFFAOYSA-N
Compound name
2-nitropropanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

308
Patents

117.00621 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.01349 117.0
[M+Na]+ 139.99543 125.1
[M-H]- 115.99893 118.0
[M+NH4]+ 135.04003 138.7
[M+K]+ 155.96937 121.9
[M+H-H2O]+ 100.00347 117.5
[M+HCOO]- 162.00441 143.1
[M+CH3COO]- 176.02006 161.8
[M+Na-2H]- 137.98088 125.4
[M]+ 117.00566 117.0
[M]- 117.00676 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