CID 14955933

154404-91-8

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

CCOC(=O)C1=NC2=C(S1)C(=O)CCC2

InChI

InChI=1S/C10H11NO3S/c1-2-14-10(13)9-11-6-4-3-5-7(12)8(6)15-9/h2-5H2,1H3

InChIKey

ZZMWDVVCXPSVTQ-UHFFFAOYSA-N

Compound name

ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 225.04596 Da
Monoisotopic Mass: 2.0
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]+	226.05324	148.5
[M+Na]+	248.03518	158.6
[M+NH4]+	243.07978	156.5
[M+K]+	264.00912	153.1
[M-H]-	224.03868	148.9
[M+Na-2H]-	246.02063	151.1
[M]+	225.04541	150.2
[M]-	225.04651	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe