CID 785378

32516-00-0

Structural Information

Molecular Formula
C10H16N4O4
SMILES
CC(=O)N1CC2(CN(C1)CN(C2)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C10H16N4O4/c1-8(15)12-4-10(14(17)18)3-11(6-12)7-13(5-10)9(2)16/h3-7H2,1-2H3
InChIKey
CFAOURCWQMNISS-UHFFFAOYSA-N
Compound name
1-(7-acetyl-5-nitro-1,3,7-triazabicyclo[3.3.1]nonan-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.11716 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12444 154.0
[M+Na]+ 279.10638 158.9
[M-H]- 255.10988 152.2
[M+NH4]+ 274.15098 169.3
[M+K]+ 295.08032 154.2
[M+H-H2O]+ 239.11442 151.5
[M+HCOO]- 301.11536 166.7
[M+CH3COO]- 315.13101 188.8
[M+Na-2H]- 277.09183 160.8
[M]+ 256.11661 149.3
[M]- 256.11771 149.3
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