CID 11653029

Chembl202949

Structural Information

Molecular Formula
C20H21ClN2O
SMILES
CC(C)(C)C1=NN(C(C1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H21ClN2O/c1-20(2,3)18-13-17(14-9-11-16(21)12-10-14)23(22-18)19(24)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3
InChIKey
KIIGWQOSLMNQHN-UHFFFAOYSA-N
Compound name
[5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.13425 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14153 182.8
[M+Na]+ 363.12347 191.0
[M-H]- 339.12697 190.0
[M+NH4]+ 358.16807 196.2
[M+K]+ 379.09741 184.4
[M+H-H2O]+ 323.13151 173.6
[M+HCOO]- 385.13245 196.3
[M+CH3COO]- 399.14810 209.5
[M+Na-2H]- 361.10892 183.2
[M]+ 340.13370 184.5
[M]- 340.13480 184.5
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

No patent data available for this compound.