CID 2778792

82191-17-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S

SMILES

CCOC(=O)CC1C(=O)NC2=CC=CC=C2S1

InChI

InChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)

InChIKey

RLTFSIFTPSJBLB-UHFFFAOYSA-N

Compound name

ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 20
Patents: 251.06161 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]+	252.068886	153.0
[M+Na]+	274.050828	160.0
[M-H]-	250.054334	154.4
[M+NH4]+	269.095433	169.7
[M+K]+	290.024768	156.1
[M+H-H2O]+	234.058870	146.6
[M+HCOO]-	296.059811	165.6
[M+CH3COO]-	310.075461	189.3
[M+Na-2H]-	272.036276	155.4
[M]+	251.06106142	153.9
[M]-	251.06215858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe