CID 3066363

110160-82-2

Structural Information

Molecular Formula

C₁₇H₁₇NO₃S

SMILES

CN(C)C(=O)C1C2=CC=CC=C2C3=CC=CC=C3CS1(=O)=O

InChI

InChI=1S/C17H17NO3S/c1-18(2)17(19)16-15-10-6-5-9-14(15)13-8-4-3-7-12(13)11-22(16,20)21/h3-10,16H,11H2,1-2H3

InChIKey

ZTYDDYSLKHCUNY-UHFFFAOYSA-N

Compound name

N,N-dimethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 315.09293 Da
Monoisotopic Mass: 2.0
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]+	316.10021	168.9
[M+Na]+	338.08215	175.9
[M-H]-	314.08565	176.7
[M+NH4]+	333.12675	187.2
[M+K]+	354.05609	177.1
[M+H-H2O]+	298.09019	163.8
[M+HCOO]-	360.09113	184.8
[M+CH3COO]-	374.10678	180.3
[M+Na-2H]-	336.06760	173.3
[M]+	315.09238	170.2
[M]-	315.09348	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe