CID 775110

23269-92-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)O2

InChI

InChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18)

InChIKey

IYUWDYZWKDQESI-UHFFFAOYSA-N

Compound name

5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 268.0518 Da
Monoisotopic Mass: 1.9
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]+	269.05908	155.9
[M+Na]+	291.04102	167.4
[M-H]-	267.04452	161.0
[M+NH4]+	286.08562	170.8
[M+K]+	307.01496	164.8
[M+H-H2O]+	251.04906	149.0
[M+HCOO]-	313.05000	173.2
[M+CH3COO]-	327.06565	191.8
[M+Na-2H]-	289.02647	157.3
[M]+	268.05125	163.3
[M]-	268.05235	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe