CID 108039

99832-61-8

Structural Information

Molecular Formula
C20H17ClF3N3O3
SMILES
CC1(CN(N=C1C2=CC=C(C=C2)Cl)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C20H17ClF3N3O3/c1-19(17(28)30-2)11-27(26-16(19)12-3-7-14(21)8-4-12)18(29)25-15-9-5-13(6-10-15)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,29)
InChIKey
NWYXCHPAIGQKNN-UHFFFAOYSA-N
Compound name
methyl 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

18
Patents

439.09106 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.09834 196.7
[M+Na]+ 462.08028 205.7
[M-H]- 438.08378 200.8
[M+NH4]+ 457.12488 207.7
[M+K]+ 478.05422 199.7
[M+H-H2O]+ 422.08832 185.5
[M+HCOO]- 484.08926 207.9
[M+CH3COO]- 498.10491 226.1
[M+Na-2H]- 460.06573 196.3
[M]+ 439.09051 197.0
[M]- 439.09161 197.0
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