CID 90367673

In-f9n04

Structural Information

Molecular Formula
C17H12BrCl2N5O2
SMILES
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)N)Cl
InChI
InChI=1S/C17H12BrCl2N5O2/c1-8-5-9(19)6-10(15(21)26)14(8)23-17(27)12-7-13(18)24-25(12)16-11(20)3-2-4-22-16/h2-7H,1H3,(H2,21,26)(H,23,27)
InChIKey
YUXYKQSPWFRRSY-UHFFFAOYSA-N
Compound name
5-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

16
Patents

466.95514 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.96242 191.1
[M+Na]+ 489.94436 204.3
[M-H]- 465.94786 199.6
[M+NH4]+ 484.98896 202.2
[M+K]+ 505.91830 189.2
[M+H-H2O]+ 449.95240 187.8
[M+HCOO]- 511.95334 201.1
[M+CH3COO]- 525.96899 202.3
[M+Na-2H]- 487.92981 191.4
[M]+ 466.95459 212.6
[M]- 466.95569 212.6
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