CID 279790

19462-64-7

Structural Information

Molecular Formula
C9H14N2O
SMILES
C1CCCC2=NNC(=O)C2CC1
InChI
InChI=1S/C9H14N2O/c12-9-7-5-3-1-2-4-6-8(7)10-11-9/h7H,1-6H2,(H,11,12)
InChIKey
VXXYGTCBALEZOR-UHFFFAOYSA-N
Compound name
2,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

166.11061 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.117886 150.0
[M+Na]+ 189.099828 154.6
[M-H]- 165.103334 150.2
[M+NH4]+ 184.144433 158.9
[M+K]+ 205.073768 154.4
[M+H-H2O]+ 149.107870 145.9
[M+HCOO]- 211.108811 157.4
[M+CH3COO]- 225.124461 154.5
[M+Na-2H]- 187.085276 149.7
[M]+ 166.11006142 147.3
[M]- 166.11115858 147.3
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

No patent data available for this compound.