CID 100288

32516-05-5

Structural Information

Molecular Formula
C9H16N4O2
SMILES
CC(=O)N1CN2CN(C1)CN(C2)C(=O)C
InChI
InChI=1S/C9H16N4O2/c1-8(14)12-4-10-3-11(5-12)7-13(6-10)9(2)15/h3-7H2,1-2H3
InChIKey
BUPCSJIRCTYAHP-UHFFFAOYSA-N
Compound name
1-(7-acetyl-1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

13
Patents

212.12732 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13460 150.6
[M+Na]+ 235.11654 156.7
[M-H]- 211.12004 147.2
[M+NH4]+ 230.16114 165.3
[M+K]+ 251.09048 155.2
[M+H-H2O]+ 195.12458 142.2
[M+HCOO]- 257.12552 160.9
[M+CH3COO]- 271.14117 188.2
[M+Na-2H]- 233.10199 154.0
[M]+ 212.12677 147.0
[M]- 212.12787 147.0
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