CID 16718290

Pyrazole derivative 6

Structural Information

Molecular Formula
C19H14Cl2F3N3O2
SMILES
COC1=C(N(N=C1C(=O)NCC(F)(F)F)C2=CC=CC=C2Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H14Cl2F3N3O2/c1-29-17-15(18(28)25-10-19(22,23)24)26-27(14-5-3-2-4-13(14)21)16(17)11-6-8-12(20)9-7-11/h2-9H,10H2,1H3,(H,25,28)
InChIKey
SOPUIDIJDHHXJF-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

443.0415 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04878 196.7
[M+Na]+ 466.03072 207.3
[M-H]- 442.03422 200.2
[M+NH4]+ 461.07532 206.4
[M+K]+ 482.00466 199.1
[M+H-H2O]+ 426.03876 185.0
[M+HCOO]- 488.03970 204.8
[M+CH3COO]- 502.05535 227.3
[M+Na-2H]- 464.01617 195.6
[M]+ 443.04095 199.4
[M]- 443.04205 199.4
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