CID 5460452

1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine

Structural Information

Molecular Formula
C3H5N5O4
SMILES
C1N=CN(CN1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2
InChIKey
VYWPLBFUPOGEQG-UHFFFAOYSA-N
Compound name
1,3-dinitro-2,4-dihydro-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

175.03415 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04143 130.7
[M+Na]+ 198.02337 136.8
[M-H]- 174.02687 130.8
[M+NH4]+ 193.06797 144.5
[M+K]+ 213.99731 128.7
[M+H-H2O]+ 158.03141 131.9
[M+HCOO]- 220.03235 152.2
[M+CH3COO]- 234.04800 167.8
[M+Na-2H]- 196.00882 142.6
[M]+ 175.03360 124.6
[M]- 175.03470 124.6
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.