CID 84333

14295-72-8

Structural Information

Molecular Formula

C₁₆H₁₅ClN₂O₂S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H15ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3

InChIKey

PEQYZILRIJSUBO-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 58
Patents: 334.0543 Da
Monoisotopic Mass: 3.4
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]+	335.061576	176.1
[M+Na]+	357.043518	186.9
[M-H]-	333.047024	184.3
[M+NH4]+	352.088123	190.6
[M+K]+	373.017458	180.2
[M+H-H2O]+	317.051560	168.3
[M+HCOO]-	379.052501	187.6
[M+CH3COO]-	393.068151	187.6
[M+Na-2H]-	355.028966	176.9
[M]+	334.05375142	180.2
[M]-	334.05484858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe