CID 25232013

Chembl490887

Structural Information

Molecular Formula

C₁₇H₁₁NO₂S₂

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C17H11NO2S2/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-21-17-18-13-6-2-4-8-15(13)22-17/h1-9H,10H2

InChIKey

AOAIARZXIWKZOG-UHFFFAOYSA-N

Compound name

3-(1,3-benzothiazol-2-ylsulfanylmethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 325.02313 Da
Monoisotopic Mass: 4.7
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]+	326.03041	168.3
[M+Na]+	348.01235	181.8
[M-H]-	324.01585	177.4
[M+NH4]+	343.05695	185.3
[M+K]+	363.98629	176.0
[M+H-H2O]+	308.02039	162.5
[M+HCOO]-	370.02133	182.5
[M+CH3COO]-	384.03698	181.4
[M+Na-2H]-	345.99780	173.4
[M]+	325.02258	176.2
[M]-	325.02368	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe