CID 4302962

202463-68-1

Structural Information

Molecular Formula
C21H19Cl2IN4O2
SMILES
CC1=C(N(N=C1C(=O)NN2CCOCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
InChI
InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)
InChIKey
AJFFBPZYXRNAIC-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-morpholin-4-ylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

118
References

77
Patents

555.993 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.00028 216.5
[M+Na]+ 578.98222 224.5
[M+NH4]+ 574.02682 218.9
[M+K]+ 594.95616 220.7
[M-H]- 554.98572 217.7
[M+Na-2H]- 576.96767 211.7
[M]+ 555.99245 217.5
[M]- 555.99355 217.5
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