CID 3066355

110129-25-4

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₄S

SMILES

CN(C)C(=O)C1C2=CC=CC=C2C3=CC=CC=C3C(S1(=O)=O)C(=O)N(C)C

InChI

InChI=1S/C20H22N2O4S/c1-21(2)19(23)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(27(17,25)26)20(24)22(3)4/h5-12,17-18H,1-4H3

InChIKey

OPGHXVLDKOMVRM-UHFFFAOYSA-N

Compound name

5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 386.13004 Da
Monoisotopic Mass: 1.8
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]+	387.137316	185.7
[M+Na]+	409.119258	191.1
[M-H]-	385.122764	194.4
[M+NH4]+	404.163863	201.4
[M+K]+	425.093198	194.6
[M+H-H2O]+	369.127300	179.9
[M+HCOO]-	431.128241	201.1
[M+CH3COO]-	445.143891	228.9
[M+Na-2H]-	407.104706	187.8
[M]+	386.12949142	189.0
[M]-	386.13058858	189.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.