CID 24763624

927871-76-9

Structural Information

Molecular Formula

C₁₁H₁₅NOS

SMILES

CN1CCSC2=C(C1)C=C(C=C2)OC

InChI

InChI=1S/C11H15NOS/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3

InChIKey

BGVCEGVSQDOGSB-UHFFFAOYSA-N

Compound name

7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 36
Patents: 209.08743 Da
Monoisotopic Mass: 2.0
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]+	210.09471	141.9
[M+Na]+	232.07665	147.8
[M-H]-	208.08015	146.0
[M+NH4]+	227.12125	160.0
[M+K]+	248.05059	149.3
[M+H-H2O]+	192.08469	136.3
[M+HCOO]-	254.08563	156.1
[M+CH3COO]-	268.10128	153.7
[M+Na-2H]-	230.06210	145.3
[M]+	209.08688	140.1
[M]-	209.08798	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe