CID 20574712

1,4-diazabicyclooctane

Structural Information

Molecular Formula
C14H28N2
SMILES
C1CCCC(CCC1)N2CCCCNCC2
InChI
InChI=1S/C14H28N2/c1-2-4-8-14(9-5-3-1)16-12-7-6-10-15-11-13-16/h14-15H,1-13H2
InChIKey
KKCOQCVPBASEDD-UHFFFAOYSA-N
Compound name
1-cyclooctyl-1,4-diazocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1065
Patents

224.22525 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.232526 123.3
[M+Na]+ 247.214468 124.3
[M-H]- 223.217974 123.6
[M+NH4]+ 242.259073 124.1
[M+K]+ 263.188408 124.7
[M+H-H2O]+ 207.222510 122.4
[M+HCOO]- 269.223451 123.9
[M+CH3COO]- 283.239101 123.6
[M+Na-2H]- 245.199916 122.8
[M]+ 224.22470142 123.0
[M]- 224.22579858 123.0
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