CID 279801

19462-61-4

Structural Information

Molecular Formula
C8H12N2O
SMILES
C1CCC2C(=NNC2=O)CC1
InChI
InChI=1S/C8H12N2O/c11-8-6-4-2-1-3-5-7(6)9-10-8/h6H,1-5H2,(H,10,11)
InChIKey
FZYXXBHDSRXDAK-UHFFFAOYSA-N
Compound name
3a,4,5,6,7,8-hexahydro-2H-cyclohepta[c]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

152.09496 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.10224 129.4
[M+Na]+ 175.08418 134.9
[M-H]- 151.08768 130.7
[M+NH4]+ 170.12878 148.5
[M+K]+ 191.05812 135.5
[M+H-H2O]+ 135.09222 122.5
[M+HCOO]- 197.09316 146.4
[M+CH3COO]- 211.10881 141.1
[M+Na-2H]- 173.06963 134.1
[M]+ 152.09441 121.6
[M]- 152.09551 121.6
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.