CID 384831

Nsc675284

Structural Information

Molecular Formula

C₁₈H₁₃NOS

SMILES

C1=CC=C(C=C1)C2C(=O)C3=CC=CN3C4=CC=CC=C4S2

InChI

InChI=1S/C18H13NOS/c20-17-15-10-6-12-19(15)14-9-4-5-11-16(14)21-18(17)13-7-2-1-3-8-13/h1-12,18H

InChIKey

NZZPYZUATMBWAV-UHFFFAOYSA-N

Compound name

6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 291.07178 Da
Monoisotopic Mass: 4.4
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]+	292.07906	169.1
[M+Na]+	314.06100	177.9
[M-H]-	290.06450	177.9
[M+NH4]+	309.10560	186.8
[M+K]+	330.03494	175.4
[M+H-H2O]+	274.06904	163.5
[M+HCOO]-	336.06998	185.0
[M+CH3COO]-	350.08563	180.6
[M+Na-2H]-	312.04645	171.5
[M]+	291.07123	168.2
[M]-	291.07233	168.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.