CID 2825130

14657-25-1

Structural Information

Molecular Formula
C10H7Cl3N2O
SMILES
CC1=NN(C(=O)C1)C2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C10H7Cl3N2O/c1-5-2-9(16)15(14-5)10-7(12)3-6(11)4-8(10)13/h3-4H,2H2,1H3
InChIKey
MRQNFRMHWBTRGX-UHFFFAOYSA-N
Compound name
5-methyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

275.9624 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.96968 155.6
[M+Na]+ 298.95162 168.2
[M-H]- 274.95512 158.4
[M+NH4]+ 293.99622 172.6
[M+K]+ 314.92556 161.6
[M+H-H2O]+ 258.95966 149.2
[M+HCOO]- 320.96060 162.5
[M+CH3COO]- 334.97625 167.5
[M+Na-2H]- 296.93707 155.8
[M]+ 275.96185 158.7
[M]- 275.96295 158.7
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

patents stripe