CID 4381769

Ethyl 4-(3-oxoisothiazol-2(3h)-yl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=O)C=CS2

InChI

InChI=1S/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3

InChIKey

BZBRYBISKLKJCA-UHFFFAOYSA-N

Compound name

ethyl 4-(3-oxo-1,2-thiazol-2-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 36
Patents: 249.04596 Da
Monoisotopic Mass: 1.8
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]+	250.05324	154.2
[M+Na]+	272.03518	166.8
[M+NH4]+	267.07978	161.9
[M+K]+	288.00912	160.5
[M-H]-	248.03868	156.7
[M+Na-2H]-	270.02063	160.7
[M]+	249.04541	157.0
[M]-	249.04651	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe