CID 384428

13130-47-7

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

CC1=NC2=C(C3=C(S2)CCCC3)C(=O)O1

InChI

InChI=1S/C11H11NO2S/c1-6-12-10-9(11(13)14-6)7-4-2-3-5-8(7)15-10/h2-5H2,1H3

InChIKey

MSLWJDFZJOUINW-UHFFFAOYSA-N

Compound name

2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 14
Patents: 221.05106 Da
Monoisotopic Mass: 2.5
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]+	222.05834	143.5
[M+Na]+	244.04028	158.1
[M+NH4]+	239.08488	153.7
[M+K]+	260.01422	150.9
[M-H]-	220.04378	147.8
[M+Na-2H]-	242.02573	148.5
[M]+	221.05051	147.4
[M]-	221.05161	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe