CID 171861

Thiazinoisoquinolone

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

C1CN2C(=CC3=CC=CC=C3C2=O)SC1

InChI

InChI=1S/C12H11NOS/c14-12-10-5-2-1-4-9(10)8-11-13(12)6-3-7-15-11/h1-2,4-5,8H,3,6-7H2

InChIKey

LNKBYMKMJSTWOH-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-[1,3]thiazino[3,2-b]isoquinolin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 217.05614 Da
Monoisotopic Mass: 2.4
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]+	218.06342	141.2
[M+Na]+	240.04536	150.6
[M-H]-	216.04886	145.3
[M+NH4]+	235.08996	161.3
[M+K]+	256.01930	146.0
[M+H-H2O]+	200.05340	134.7
[M+HCOO]-	262.05434	155.8
[M+CH3COO]-	276.06999	154.0
[M+Na-2H]-	238.03081	148.2
[M]+	217.05559	141.4
[M]-	217.05669	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe