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]+ 201.07892 160.7
[M+Na]+ 223.06086 165.9
[M-H]- 199.06436 160.8
[M+NH4]+ 218.10546 170.1
[M+K]+ 239.03480 164.8
[M+H-H2O]+ 183.06890 156.7
[M+HCOO]- 245.06984 165.8
[M+CH3COO]- 259.08549 164.7
[M+Na-2H]- 221.04631 159.8
[M]+ 200.07109 158.6
[M]- 200.07219 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.