CID 24983527

Pyrazole derivative 23

Structural Information

Molecular Formula
C20H17BrCl2N4OSe
SMILES
CC1=C(N(N=C1C2=NC(=NO2)C(C)(C)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C([Se]4)Br
InChI
InChI=1S/C20H17BrCl2N4OSe/c1-10-16(18-24-19(26-28-18)20(2,3)4)25-27(13-6-5-11(22)9-12(13)23)17(10)14-7-8-15(21)29-14/h5-9H,1-4H3
InChIKey
YUVJAEGOFXSXNJ-UHFFFAOYSA-N
Compound name
5-[5-(5-bromoselenophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-tert-butyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

557.9128 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.92008 218.8
[M+Na]+ 580.90202 234.8
[M-H]- 556.90552 230.9
[M+NH4]+ 575.94662 230.7
[M+K]+ 596.87596 221.7
[M+H-H2O]+ 540.91006 215.8
[M+HCOO]- 602.91100 227.0
[M+CH3COO]- 616.92665 230.2
[M+Na-2H]- 578.88747 214.6
[M]+ 557.91225 245.2
[M]- 557.91335 245.2
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