CID 164512096

1,3,4,5,8,10,12-heptazatricyclo[7.3.0.02,6]dodecan-7-one

Structural Information

Molecular Formula
C5H11N7O
SMILES
C1NC2NC(=O)C3C(N2N1)NNN3
InChI
InChI=1S/C5H11N7O/c13-4-2-3(10-11-9-2)12-5(8-4)6-1-7-12/h2-3,5-7,9-11H,1H2,(H,8,13)
InChIKey
HLCOSNKHDJASAE-UHFFFAOYSA-N
Compound name
1,3,4,5,8,10,12-heptazatricyclo[7.3.0.02,6]dodecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.10251 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.109786 148.6
[M+Na]+ 208.091728 155.1
[M-H]- 184.095234 137.2
[M+NH4]+ 203.136333 160.0
[M+K]+ 224.065668 148.8
[M+H-H2O]+ 168.099770 140.1
[M+HCOO]- 230.100711 150.9
[M+CH3COO]- 244.116361 154.6
[M+Na-2H]- 206.077176 148.5
[M]+ 185.10196142 134.4
[M]- 185.10305858 134.4
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

No patent data available for this compound.