CID 26367

13980-00-2

Structural Information

Molecular Formula
C6H11N7O7
SMILES
CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H11N7O7/c1-6(14)7-2-8(11(15)16)4-10(13(19)20)5-9(3-7)12(17)18/h2-5H2,1H3
InChIKey
CJYDNDLQIIGSTH-UHFFFAOYSA-N
Compound name
1-(3,5,7-trinitro-1,3,5,7-tetrazocan-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1694
Patents

293.072 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07928 153.6
[M+Na]+ 316.06122 156.9
[M-H]- 292.06472 153.7
[M+NH4]+ 311.10582 287.8
[M+K]+ 332.03516 152.7
[M+H-H2O]+ 276.06926 154.5
[M+HCOO]- 338.07020 292.1
[M+CH3COO]- 352.08585 223.7
[M+Na-2H]- 314.04667 156.7
[M]+ 293.07145 149.8
[M]- 293.07255 149.8
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

patents stripe