CID 3065978

3-(4-chlorophenyl)-1-(2,6-dichlorophenyl)-5-(3,4-dichlorophenyl)-2-pyrazoline

Structural Information

Molecular Formula
C21H13Cl5N2
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=C(C=CC=C3Cl)Cl)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H13Cl5N2/c22-14-7-4-12(5-8-14)19-11-20(13-6-9-15(23)18(26)10-13)28(27-19)21-16(24)2-1-3-17(21)25/h1-10,20H,11H2
InChIKey
YAIOXXUUBKUORT-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.95215 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.95943 205.5
[M+Na]+ 490.94137 215.5
[M-H]- 466.94487 208.7
[M+NH4]+ 485.98597 213.4
[M+K]+ 506.91531 207.4
[M+H-H2O]+ 450.94941 194.7
[M+HCOO]- 512.95035 199.4
[M+CH3COO]- 526.96600 211.3
[M+Na-2H]- 488.92682 199.4
[M]+ 467.95160 206.2
[M]- 467.95270 206.2
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

No patent data available for this compound.