CID 66844441

Pyrazole derivative 30

Structural Information

Molecular Formula
C23H20Cl3N3O
SMILES
CC1=C(N(N=C1C2=NC=C(O2)C(C)(C)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H20Cl3N3O/c1-13-20(22-27-12-19(30-22)23(2,3)4)28-29(18-10-9-16(25)11-17(18)26)21(13)14-5-7-15(24)8-6-14/h5-12H,1-4H3
InChIKey
ILTATKGFTNWDTG-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

459.0672 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07448 210.7
[M+Na]+ 482.05642 229.8
[M+NH4]+ 477.10102 218.2
[M+K]+ 498.03036 223.0
[M-H]- 458.05992 217.8
[M+Na-2H]- 480.04187 219.8
[M]+ 459.06665 216.7
[M]- 459.06775 216.7
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