CID 48805

66968-90-9

Structural Information

Molecular Formula
C9H13N3O5
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O5/c1-4-9(8(2,3)12(16)17)5(13)10-7(15)11-6(9)14/h4H2,1-3H3,(H2,10,11,13,14,15)
InChIKey
QAMTVHWKBPAGTG-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-nitropropan-2-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08553 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09281 149.0
[M+Na]+ 266.07475 155.9
[M-H]- 242.07825 147.6
[M+NH4]+ 261.11935 163.8
[M+K]+ 282.04869 149.6
[M+H-H2O]+ 226.08279 148.9
[M+HCOO]- 288.08373 164.5
[M+CH3COO]- 302.09938 180.3
[M+Na-2H]- 264.06020 156.4
[M]+ 243.08498 143.9
[M]- 243.08608 143.9
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.