CID 3051317

67383-66-8

Structural Information

Molecular Formula
C5H7N3O4
SMILES
CC1(CNC(=O)NC1=O)[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O4/c1-5(8(11)12)2-6-4(10)7-3(5)9/h2H2,1H3,(H2,6,7,9,10)
InChIKey
UIILDRUNHHIJAQ-UHFFFAOYSA-N
Compound name
5-methyl-5-nitro-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

173.04366 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.050936 130.8
[M+Na]+ 196.032878 138.1
[M-H]- 172.036384 129.4
[M+NH4]+ 191.077483 148.2
[M+K]+ 212.006818 132.1
[M+H-H2O]+ 156.040920 130.3
[M+HCOO]- 218.041861 148.9
[M+CH3COO]- 232.057511 165.5
[M+Na-2H]- 194.018326 138.9
[M]+ 173.04311142 123.7
[M]- 173.04420858 123.7
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

patents stripe