CID 39771

50741-66-7

Structural Information

Molecular Formula

C₁₅H₁₃NOS

SMILES

C1C2=CC=CC=C2C(C3=CC=CC=C3S1)C(=O)N

InChI

InChI=1S/C15H13NOS/c16-15(17)14-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)14/h1-8,14H,9H2,(H2,16,17)

InChIKey

KWMIYIVKXATREY-UHFFFAOYSA-N

Compound name

6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 255.0718 Da
Monoisotopic Mass: 2.5
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]+	256.07908	152.9
[M+Na]+	278.06102	164.2
[M+NH4]+	273.10562	162.3
[M+K]+	294.03496	156.4
[M-H]-	254.06452	157.1
[M+Na-2H]-	276.04647	159.3
[M]+	255.07125	156.3
[M]-	255.07235	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.