CID 5460450

1-nitro-1,3,5-triazinane-2,4-diol

Structural Information

Molecular Formula
C3H8N4O4
SMILES
C1NC(NC(N1[N+](=O)[O-])O)O
InChI
InChI=1S/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2
InChIKey
JMWWDTMNMNLJEV-UHFFFAOYSA-N
Compound name
1-nitro-1,3,5-triazinane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

164.05455 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.061826 129.9
[M+Na]+ 187.043768 135.6
[M-H]- 163.047274 124.3
[M+NH4]+ 182.088373 142.9
[M+K]+ 203.017708 129.0
[M+H-H2O]+ 147.051810 128.0
[M+HCOO]- 209.052751 143.9
[M+CH3COO]- 223.068401 159.9
[M+Na-2H]- 185.029216 136.9
[M]+ 164.05400142 119.8
[M]- 164.05509858 119.8
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

No patent data available for this compound.