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 185.7
[M+Na]+ 409.11926 191.1
[M-H]- 385.12276 194.4
[M+NH4]+ 404.16386 201.4
[M+K]+ 425.09320 194.6
[M+H-H2O]+ 369.12730 179.9
[M+HCOO]- 431.12824 201.1
[M+CH3COO]- 445.14389 228.9
[M+Na-2H]- 407.10471 187.8
[M]+ 386.12949 189.0
[M]- 386.13059 189.0
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.