CID 79618547

3-(4-chloro-1h-pyrazol-1-yl)cyclohexan-1-one

Structural Information

Molecular Formula
C9H11ClN2O
SMILES
C1CC(CC(=O)C1)N2C=C(C=N2)Cl
InChI
InChI=1S/C9H11ClN2O/c10-7-5-11-12(6-7)8-2-1-3-9(13)4-8/h5-6,8H,1-4H2
InChIKey
UQWCAYJRPRRVMT-UHFFFAOYSA-N
Compound name
3-(4-chloropyrazol-1-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.05598 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06326 141.7
[M+Na]+ 221.04520 150.1
[M-H]- 197.04870 145.2
[M+NH4]+ 216.08980 160.7
[M+K]+ 237.01914 146.2
[M+H-H2O]+ 181.05324 134.2
[M+HCOO]- 243.05418 157.2
[M+CH3COO]- 257.06983 180.6
[M+Na-2H]- 219.03065 144.6
[M]+ 198.05543 139.8
[M]- 198.05653 139.8
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.