CID 170921

1,5-diacetyloctahydro-3,7-dinitro-1,3,5,7-tetrazocine

Structural Information

Molecular Formula
C8H14N6O6
SMILES
CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H14N6O6/c1-7(15)9-3-11(13(17)18)5-10(8(2)16)6-12(4-9)14(19)20/h3-6H2,1-2H3
InChIKey
KFZNAQUHJDVURZ-UHFFFAOYSA-N
Compound name
1-(5-acetyl-3,7-dinitro-1,3,5,7-tetrazocan-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

290.09747 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10475 156.8
[M+Na]+ 313.08669 160.7
[M-H]- 289.09019 156.8
[M+NH4]+ 308.13129 160.8
[M+K]+ 329.06063 158.1
[M+H-H2O]+ 273.09473 156.1
[M+HCOO]- 335.09567 163.9
[M+CH3COO]- 349.11132 225.0
[M+Na-2H]- 311.07214 157.9
[M]+ 290.09692 154.1
[M]- 290.09802 154.1
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