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]+ 199.063256 141.7
[M+Na]+ 221.045198 150.1
[M-H]- 197.048704 145.2
[M+NH4]+ 216.089803 160.7
[M+K]+ 237.019138 146.2
[M+H-H2O]+ 181.053240 134.2
[M+HCOO]- 243.054181 157.2
[M+CH3COO]- 257.069831 180.6
[M+Na-2H]- 219.030646 144.6
[M]+ 198.05543142 139.8
[M]- 198.05652858 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.