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]+ 167.11789 150.0
[M+Na]+ 189.09983 154.6
[M-H]- 165.10333 150.2
[M+NH4]+ 184.14443 158.9
[M+K]+ 205.07377 154.4
[M+H-H2O]+ 149.10787 145.9
[M+HCOO]- 211.10881 157.4
[M+CH3COO]- 225.12446 154.5
[M+Na-2H]- 187.08528 149.7
[M]+ 166.11006 147.3
[M]- 166.11116 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.