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]+ 176.041426 130.7
[M+Na]+ 198.023368 136.8
[M-H]- 174.026874 130.8
[M+NH4]+ 193.067973 144.5
[M+K]+ 213.997308 128.7
[M+H-H2O]+ 158.031410 131.9
[M+HCOO]- 220.032351 152.2
[M+CH3COO]- 234.048001 167.8
[M+Na-2H]- 196.008816 142.6
[M]+ 175.03360142 124.6
[M]- 175.03469858 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

literature stripe

Patent stripe

patents stripe