CID 3066355

Brn 4572968

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13732 183.7
[M+Na]+ 409.11926 192.3
[M+NH4]+ 404.16386 191.0
[M+K]+ 425.09320 185.5
[M-H]- 385.12276 186.1
[M+Na-2H]- 407.10471 189.1
[M]+ 386.12949 186.1
[M]- 386.13059 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.