CID 2728636

96680-77-2

Structural Information

Molecular Formula

C₁₀H₁₁NOS

SMILES

CC1CC(=O)NC2=CC=CC=C2S1

InChI

InChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)

InChIKey

CXASIAXPOQHFJJ-UHFFFAOYSA-N

Compound name

2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 21
Patents: 193.05614 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]+	194.06342	137.6
[M+Na]+	216.04536	143.7
[M-H]-	192.04886	140.6
[M+NH4]+	211.08996	155.6
[M+K]+	232.01930	144.2
[M+H-H2O]+	176.05340	132.5
[M+HCOO]-	238.05434	150.9
[M+CH3COO]-	252.06999	149.2
[M+Na-2H]-	214.03081	141.1
[M]+	193.05559	133.1
[M]-	193.05669	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe