CID 3597398

1-[(2,6-dichlorophenyl)methyl]-3-methyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C11H10Cl2N2O
SMILES
CC1=NN(C(=O)C1)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C11H10Cl2N2O/c1-7-5-11(16)15(14-7)6-8-9(12)3-2-4-10(8)13/h2-4H,5-6H2,1H3
InChIKey
MWTLFGBCJNUKKU-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methyl]-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.01703 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.024306 153.4
[M+Na]+ 279.006248 165.1
[M-H]- 255.009754 157.2
[M+NH4]+ 274.050853 171.2
[M+K]+ 294.980188 158.9
[M+H-H2O]+ 239.014290 146.4
[M+HCOO]- 301.015231 165.8
[M+CH3COO]- 315.030881 192.7
[M+Na-2H]- 276.991696 155.0
[M]+ 256.01648142 156.7
[M]- 256.01757858 156.7
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.