CID 5460655

1-nitro-3,5-dinitroso-1,3,5-triazinane

Structural Information

Molecular Formula
C3H6N6O4
SMILES
C1N(CN(CN1N=O)[N+](=O)[O-])N=O
InChI
InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2
InChIKey
HXLUHUHPTTZBCS-UHFFFAOYSA-N
Compound name
1-nitro-3,5-dinitroso-1,3,5-triazinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

10
Patents

190.04506 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.052336 131.2
[M+Na]+ 213.034278 138.1
[M-H]- 189.037784 133.8
[M+NH4]+ 208.078883 146.4
[M+K]+ 229.008218 135.4
[M+H-H2O]+ 173.042320 127.1
[M+HCOO]- 235.043261 156.4
[M+CH3COO]- 249.058911 183.6
[M+Na-2H]- 211.019726 142.2
[M]+ 190.04451142 129.1
[M]- 190.04560858 129.1
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