CID 535289

Hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine

Structural Information

Molecular Formula
C3H6N6O5
SMILES
C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])N=O
InChI
InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2
InChIKey
LOSVOOKTCVILPF-UHFFFAOYSA-N
Compound name
1,3-dinitro-5-nitroso-1,3,5-triazinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

25
Patents

206.03996 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.047236 136.0
[M+Na]+ 229.029178 141.4
[M-H]- 205.032684 137.3
[M+NH4]+ 224.073783 148.8
[M+K]+ 245.003118 134.1
[M+H-H2O]+ 189.037220 136.6
[M+HCOO]- 251.038161 158.6
[M+CH3COO]- 265.053811 177.6
[M+Na-2H]- 227.014626 147.7
[M]+ 206.03941142 130.3
[M]- 206.04050858 130.3
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