CID 3806122

1-(4-chloro-3,5-dimethyl-1h-pyrazol-1-yl)propan-2-one

Structural Information

Molecular Formula
C8H11ClN2O
SMILES
CC1=C(C(=NN1CC(=O)C)C)Cl
InChI
InChI=1S/C8H11ClN2O/c1-5(12)4-11-7(3)8(9)6(2)10-11/h4H2,1-3H3
InChIKey
GPRISQWWWQHPQJ-UHFFFAOYSA-N
Compound name
1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

186.05598 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.06326 137.0
[M+Na]+ 209.04520 148.3
[M-H]- 185.04870 138.7
[M+NH4]+ 204.08980 157.5
[M+K]+ 225.01914 145.1
[M+H-H2O]+ 169.05324 131.3
[M+HCOO]- 231.05418 154.7
[M+CH3COO]- 245.06983 183.0
[M+Na-2H]- 207.03065 139.5
[M]+ 186.05543 141.2
[M]- 186.05653 141.2
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

patents stripe