CID 395989

3-(2-benzothiazolyl)coumarin

Structural Information

Molecular Formula

C₁₆H₉NO₂S

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C16H9NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15/h1-9H

InChIKey

KMZRPGPWSFZJLB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 473
Patents: 279.0354 Da
Monoisotopic Mass: 4.0
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]+	280.04268	157.3
[M+Na]+	302.02462	175.8
[M+NH4]+	297.06922	168.0
[M+K]+	317.99856	166.5
[M-H]-	278.02812	164.7
[M+Na-2H]-	300.01007	167.0
[M]+	279.03485	162.9
[M]-	279.03595	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe