CID 16772702

2-[1-(2,4-dichlorophenyl)-3,5-dimethyl-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C13H12Cl2N2O2
SMILES
CC1=C(C(=NN1C2=C(C=C(C=C2)Cl)Cl)C)CC(=O)O
InChI
InChI=1S/C13H12Cl2N2O2/c1-7-10(6-13(18)19)8(2)17(16-7)12-4-3-9(14)5-11(12)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKey
SDTRHRCHAZIBLV-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

298.0276 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03488 163.6
[M+Na]+ 321.01682 178.6
[M+NH4]+ 316.06142 170.8
[M+K]+ 336.99076 173.3
[M-H]- 297.02032 165.3
[M+Na-2H]- 319.00227 169.6
[M]+ 298.02705 166.8
[M]- 298.02815 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.