CID 226085

Dimethyl nitromalonate

Structural Information

Molecular Formula
C5H7NO6
SMILES
COC(=O)C(C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C5H7NO6/c1-11-4(7)3(6(9)10)5(8)12-2/h3H,1-2H3
InChIKey
GLKRAUOJZYHDSB-UHFFFAOYSA-N
Compound name
dimethyl 2-nitropropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

177.02734 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03462 131.3
[M+Na]+ 200.01656 138.0
[M-H]- 176.02006 132.0
[M+NH4]+ 195.06116 150.4
[M+K]+ 215.99050 136.3
[M+H-H2O]+ 160.02460 131.2
[M+HCOO]- 222.02554 155.2
[M+CH3COO]- 236.04119 172.2
[M+Na-2H]- 198.00201 136.6
[M]+ 177.02679 133.3
[M]- 177.02789 133.3
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