CID 279789

19462-65-8

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
C1CCCC2(C(=NNC2=O)CC1)Cl
InChI
InChI=1S/C9H13ClN2O/c10-9-6-4-2-1-3-5-7(9)11-12-8(9)13/h1-6H2,(H,12,13)
InChIKey
XTRGHGIEDKYHCX-UHFFFAOYSA-N
Compound name
3a-chloro-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.07164 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.078916 160.7
[M+Na]+ 223.060858 165.9
[M-H]- 199.064364 160.8
[M+NH4]+ 218.105463 170.1
[M+K]+ 239.034798 164.8
[M+H-H2O]+ 183.068900 156.7
[M+HCOO]- 245.069841 165.8
[M+CH3COO]- 259.085491 164.7
[M+Na-2H]- 221.046306 159.8
[M]+ 200.07109142 158.6
[M]- 200.07218858 158.6
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.