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 212.3
[M+Na]+ 482.05642 225.2
[M-H]- 458.05992 221.3
[M+NH4]+ 477.10102 221.2
[M+K]+ 498.03036 217.6
[M+H-H2O]+ 442.06446 201.6
[M+HCOO]- 504.06540 216.5
[M+CH3COO]- 518.08105 221.4
[M+Na-2H]- 480.04187 208.1
[M]+ 459.06665 220.9
[M]- 459.06775 220.9
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