CID 101167

3-(4-chlorophenyl)-1,5-diphenyl-4,5-dihydro-1h-pyrazole

Structural Information

Molecular Formula
C21H17ClN2
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H17ClN2/c22-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)24(23-20)19-9-5-2-6-10-19/h1-14,21H,15H2
InChIKey
XTIRIQRCSVUTJZ-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2,3-diphenyl-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

332.10803 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11531 179.5
[M+Na]+ 355.09725 188.1
[M-H]- 331.10075 189.1
[M+NH4]+ 350.14185 192.4
[M+K]+ 371.07119 179.5
[M+H-H2O]+ 315.10529 168.3
[M+HCOO]- 377.10623 195.8
[M+CH3COO]- 391.12188 190.1
[M+Na-2H]- 353.08270 181.5
[M]+ 332.10748 179.3
[M]- 332.10858 179.3
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