CID 1890506

476484-39-6

Structural Information

Molecular Formula

C₂₄H₂₀ClN₃O₂S

SMILES

CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H20ClN3O2S/c1-16-3-5-17(6-4-16)22(29)15-31-24-27-26-23(18-7-13-21(30-2)14-8-18)28(24)20-11-9-19(25)10-12-20/h3-14H,15H2,1-2H3

InChIKey

RQPTWDRIRRDLRF-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 449.09647 Da
Monoisotopic Mass: 6.0
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]+	450.103746	206.5
[M+Na]+	472.085688	216.6
[M-H]-	448.089194	216.2
[M+NH4]+	467.130293	214.5
[M+K]+	488.059628	208.1
[M+H-H2O]+	432.093730	195.6
[M+HCOO]-	494.094671	216.9
[M+CH3COO]-	508.110321	215.5
[M+Na-2H]-	470.071136	203.5
[M]+	449.09592142	213.8
[M]-	449.09701858	213.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.