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]+ 165.06183 129.9
[M+Na]+ 187.04377 135.6
[M-H]- 163.04727 124.3
[M+NH4]+ 182.08837 142.9
[M+K]+ 203.01771 129.0
[M+H-H2O]+ 147.05181 128.0
[M+HCOO]- 209.05275 143.9
[M+CH3COO]- 223.06840 159.9
[M+Na-2H]- 185.02922 136.9
[M]+ 164.05400 119.8
[M]- 164.05510 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.