CID 2742615

Maybridge1_008368

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₅S₂

SMILES

COC1=C(C=C(C=C1)C2=NC(=NO2)CS(=O)(=O)C3=CSC=C3)OC

InChI

InChI=1S/C15H14N2O5S2/c1-20-12-4-3-10(7-13(12)21-2)15-16-14(17-22-15)9-24(18,19)11-5-6-23-8-11/h3-8H,9H2,1-2H3

InChIKey

HJTHWYXTXLOPFU-UHFFFAOYSA-N

Compound name

5-(3,4-dimethoxyphenyl)-3-(thiophen-3-ylsulfonylmethyl)-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 366.03442 Da
Monoisotopic Mass: 2.2
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]+	367.041696	182.1
[M+Na]+	389.023638	194.6
[M-H]-	365.027144	192.3
[M+NH4]+	384.068243	195.6
[M+K]+	404.997578	191.5
[M+H-H2O]+	349.031680	176.3
[M+HCOO]-	411.032621	197.4
[M+CH3COO]-	425.048271	206.8
[M+Na-2H]-	387.009086	182.6
[M]+	366.03387142	193.1
[M]-	366.03496858	193.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.