CID 4219195

204863-53-6

Structural Information

Molecular Formula

C₁₁H₁₁NO₃S

SMILES

CCOC(=O)C1=CC2=C(C=C1)SCC(=O)N2

InChI

InChI=1S/C11H11NO3S/c1-2-15-11(14)7-3-4-9-8(5-7)12-10(13)6-16-9/h3-5H,2,6H2,1H3,(H,12,13)

InChIKey

ANIBMWZLVBRBFZ-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 237.04596 Da
Monoisotopic Mass: 1.6
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]+	238.053236	148.5
[M+Na]+	260.035178	156.1
[M-H]-	236.038684	150.1
[M+NH4]+	255.079783	165.8
[M+K]+	276.009118	152.4
[M+H-H2O]+	220.043220	142.4
[M+HCOO]-	282.044161	161.5
[M+CH3COO]-	296.059811	186.3
[M+Na-2H]-	258.020626	151.4
[M]+	237.04541142	149.1
[M]-	237.04650858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe