CID 18525668

Schembl299473

Structural Information

Molecular Formula

C₁₈H₁₀N₂O₂S₂

SMILES

C1=CC=C2C(=C1)C=C(O2)C3=CSC(=N3)C4=CC=C(S4)C5=CC=NO5

InChI

InChI=1S/C18H10N2O2S2/c1-2-4-13-11(3-1)9-15(21-13)12-10-23-18(20-12)17-6-5-16(24-17)14-7-8-19-22-14/h1-10H

InChIKey

KHEOMPYIORSKNI-UHFFFAOYSA-N

Compound name

5-[5-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophen-2-yl]-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 350.01837 Da
Monoisotopic Mass: 4.6
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]+	351.025646	175.5
[M+Na]+	373.007588	192.4
[M-H]-	349.011094	192.6
[M+NH4]+	368.052193	194.1
[M+K]+	388.981528	190.5
[M+H-H2O]+	333.015630	174.2
[M+HCOO]-	395.016571	195.3
[M+CH3COO]-	409.032221	191.1
[M+Na-2H]-	370.993036	173.0
[M]+	350.01782142	187.2
[M]-	350.01891858	187.2

Literature stripe

literature stripe

Patent stripe

patents stripe