CID 561652

57845-06-4

Structural Information

Molecular Formula

C₂₁H₁₆Cl₂N₂

SMILES

C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H16Cl2N2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-13,21H,14H2

InChIKey

NTHVRFBJCARCTA-UHFFFAOYSA-N

Compound name

3,5-bis(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 366.06906 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.076336	186.8
[M+Na]+	389.058278	196.6
[M-H]-	365.061784	195.7
[M+NH4]+	384.102883	199.0
[M+K]+	405.032218	187.1
[M+H-H2O]+	349.066320	175.7
[M+HCOO]-	411.067261	197.7
[M+CH3COO]-	425.082911	196.7
[M+Na-2H]-	387.043726	187.0
[M]+	366.06851142	188.3
[M]-	366.06960858	188.3

Literature stripe

literature stripe

Patent stripe

patents stripe