CID 384833

Nsc675286

Structural Information

Molecular Formula

C₁₉H₁₅NOS

SMILES

CC1(C(=O)C2=CC=CN2C3=CC=CC=C3S1)C4=CC=CC=C4

InChI

InChI=1S/C19H15NOS/c1-19(14-8-3-2-4-9-14)18(21)16-11-7-13-20(16)15-10-5-6-12-17(15)22-19/h2-13H,1H3

InChIKey

SSDOAOBSEPIANH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 305.08743 Da
Monoisotopic Mass: 4.6
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]+	306.094706	174.5
[M+Na]+	328.076648	183.8
[M-H]-	304.080154	183.4
[M+NH4]+	323.121253	193.5
[M+K]+	344.050588	180.8
[M+H-H2O]+	288.084690	168.4
[M+HCOO]-	350.085631	190.0
[M+CH3COO]-	364.101281	185.9
[M+Na-2H]-	326.062096	177.4
[M]+	305.08688142	174.2
[M]-	305.08797858	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.