CID 26368

Hexahydro-1,3,5-trinitroso-1,3,5-triazine

Structural Information

Molecular Formula
C3H6N6O3
SMILES
C1N(CN(CN1N=O)N=O)N=O
InChI
InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2
InChIKey
HFWOSHMLDRSIDN-UHFFFAOYSA-N
Compound name
1,3,5-trinitroso-1,3,5-triazinane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

228
Patents

174.05014 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05742 129.6
[M+Na]+ 197.03936 137.6
[M-H]- 173.04286 133.4
[M+NH4]+ 192.08396 146.6
[M+K]+ 213.01330 139.6
[M+H-H2O]+ 157.04740 120.4
[M+HCOO]- 219.04834 156.5
[M+CH3COO]- 233.06399 191.3
[M+Na-2H]- 195.02481 139.4
[M]+ 174.04959 130.9
[M]- 174.05069 130.9
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