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

328
Patents

117.00621 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.013486 117.0
[M+Na]+ 139.995428 125.1
[M-H]- 115.998934 118.0
[M+NH4]+ 135.040033 138.7
[M+K]+ 155.969368 121.9
[M+H-H2O]+ 100.003470 117.5
[M+HCOO]- 162.004411 143.1
[M+CH3COO]- 176.020061 161.8
[M+Na-2H]- 137.980876 125.4
[M]+ 117.00566142 117.0
[M]- 117.00675858 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