CID 4417773

56048-61-4

Structural Information

Molecular Formula

C₁₆H₁₅NO₂S

SMILES

CCOC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC

InChI

InChI=1S/C16H15NO2S/c1-3-19-13-9-8-11(10-14(13)18-2)16-17-12-6-4-5-7-15(12)20-16/h4-10H,3H2,1-2H3

InChIKey

QXMWJYWXNBSOMK-UHFFFAOYSA-N

Compound name

2-(4-ethoxy-3-methoxyphenyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 285.08234 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]+	286.08962	163.3
[M+Na]+	308.07156	174.7
[M-H]-	284.07506	171.0
[M+NH4]+	303.11616	181.9
[M+K]+	324.04550	170.0
[M+H-H2O]+	268.07960	156.2
[M+HCOO]-	330.08054	183.4
[M+CH3COO]-	344.09619	176.7
[M+Na-2H]-	306.05701	166.7
[M]+	285.08179	171.1
[M]-	285.08289	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe