CID 1519421

162758-35-2

Structural Information

Molecular Formula
C17H11Cl3N2O2
SMILES
CC1=C(N(N=C1C(=O)O)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H11Cl3N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24)
InChIKey
CYAYCOCJAVHQSD-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

660
Patents

379.98862 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.99590 183.8
[M+Na]+ 402.97784 201.1
[M+NH4]+ 398.02244 191.3
[M+K]+ 418.95178 193.8
[M-H]- 378.98134 187.8
[M+Na-2H]- 400.96329 191.9
[M]+ 379.98807 188.4
[M]- 379.98917 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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