CID 453911

10pr-dbta-11one

Structural Information

Molecular Formula

C₁₆H₁₅NOS

SMILES

CCCN1C2=CC=CC=C2SC3=CC=CC=C3C1=O

InChI

InChI=1S/C16H15NOS/c1-2-11-17-13-8-4-6-10-15(13)19-14-9-5-3-7-12(14)16(17)18/h3-10H,2,11H2,1H3

InChIKey

ARJSKRFEYLKXQL-UHFFFAOYSA-N

Compound name

5-propylbenzo[b][1,4]benzothiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 269.08743 Da
Monoisotopic Mass: 4.0
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]+	270.09471	159.1
[M+Na]+	292.07665	166.8
[M-H]-	268.08015	164.3
[M+NH4]+	287.12125	176.1
[M+K]+	308.05059	165.7
[M+H-H2O]+	252.08469	153.5
[M+HCOO]-	314.08563	173.3
[M+CH3COO]-	328.10128	170.4
[M+Na-2H]-	290.06210	163.4
[M]+	269.08688	159.0
[M]-	269.08798	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe