CID 2728638

120425-66-3

Structural Information

Molecular Formula

C₁₁H₁₃NOS

SMILES

CC1C(SC2=CC=CC=C2NC1=O)C

InChI

InChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)

InChIKey

GTUFEXDPRZPSSZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 19
Patents: 207.0718 Da
Monoisotopic Mass: 2.3
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]+	208.079076	141.5
[M+Na]+	230.061018	148.0
[M-H]-	206.064524	144.6
[M+NH4]+	225.105623	159.2
[M+K]+	246.034958	148.3
[M+H-H2O]+	190.069060	136.4
[M+HCOO]-	252.070001	154.4
[M+CH3COO]-	266.085651	153.0
[M+Na-2H]-	228.046466	143.8
[M]+	207.07125142	137.7
[M]-	207.07234858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe