CID 66844170

614726-85-1

Structural Information

Molecular Formula
C17H12Cl3N3O
SMILES
CC1=C(N(N=C1C(=O)N)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12Cl3N3O/c1-9-15(17(21)24)22-23(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H2,21,24)
InChIKey
BBUKVPCUOHFAQN-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

50
Patents

379.0046 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.01188 185.0
[M+Na]+ 401.99382 196.7
[M-H]- 377.99732 190.7
[M+NH4]+ 397.03842 197.3
[M+K]+ 417.96776 188.4
[M+H-H2O]+ 362.00186 176.7
[M+HCOO]- 424.00280 192.0
[M+CH3COO]- 438.01845 194.9
[M+Na-2H]- 399.97927 182.6
[M]+ 379.00405 188.8
[M]- 379.00515 188.8
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

patents stripe