CID 1844022

477735-17-4

Structural Information

Molecular Formula

C₂₄H₂₀ClN₃S

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SC/C=C/C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H20ClN3S/c1-18-9-15-22(16-10-18)28-23(20-11-13-21(25)14-12-20)26-27-24(28)29-17-5-8-19-6-3-2-4-7-19/h2-16H,17H2,1H3/b8-5+

InChIKey

ACPGTZLCPKCZJP-VMPITWQZSA-N

Compound name

3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 417.10666 Da
Monoisotopic Mass: 6.7
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]+	418.113936	200.9
[M+Na]+	440.095878	211.3
[M-H]-	416.099384	210.0
[M+NH4]+	435.140483	210.4
[M+K]+	456.069818	200.8
[M+H-H2O]+	400.103920	189.8
[M+HCOO]-	462.104861	212.0
[M+CH3COO]-	476.120511	210.1
[M+Na-2H]-	438.081326	199.0
[M]+	417.10611142	205.5
[M]-	417.10720858	205.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.