CID 640708

Ethyl 1,3-benzothiazole-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

CCOC(=O)C1=NC2=CC=CC=C2S1

InChI

InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3

InChIKey

VLQLCEXNNGQELL-UHFFFAOYSA-N

Compound name

ethyl 1,3-benzothiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 131
Patents: 207.0354 Da
Monoisotopic Mass: 2.9
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]+	208.04268	142.1
[M+Na]+	230.02462	155.1
[M+NH4]+	225.06922	151.2
[M+K]+	245.99856	148.3
[M-H]-	206.02812	143.9
[M+Na-2H]-	228.01007	148.1
[M]+	207.03485	144.9
[M]-	207.03595	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe