CID 67016

2-(2-chloro-6-methylphenyl)-2,4-dihydro-5-methyl-3h-pyrazol-3-one

Structural Information

Molecular Formula
C11H11ClN2O
SMILES
CC1=NN(C(=O)C1)C2=C(C=CC=C2Cl)C
InChI
InChI=1S/C11H11ClN2O/c1-7-4-3-5-9(12)11(7)14-10(15)6-8(2)13-14/h3-5H,6H2,1-2H3
InChIKey
PEHCLPGYMNFIOV-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-methylphenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

222.05598 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06326 146.5
[M+Na]+ 245.04520 158.1
[M-H]- 221.04870 151.3
[M+NH4]+ 240.08980 165.4
[M+K]+ 261.01914 153.1
[M+H-H2O]+ 205.05324 139.4
[M+HCOO]- 267.05418 164.2
[M+CH3COO]- 281.06983 188.1
[M+Na-2H]- 243.03065 149.1
[M]+ 222.05543 149.0
[M]- 222.05653 149.0
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