CID 124870

6-mdtd

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CN1C2=CC=CC=C2N(C3=CC=CC=C3S1(=O)=O)C(=O)CN(C)C
InChI
InChI=1S/C17H19N3O3S/c1-18(2)12-17(21)20-14-9-5-4-8-13(14)19(3)24(22,23)16-11-7-6-10-15(16)20/h4-11H,12H2,1-3H3
InChIKey
HHTWCWCZKQRKRJ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

345.11472 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 174.9
[M+Na]+ 368.10394 185.7
[M+NH4]+ 363.14854 182.5
[M+K]+ 384.07788 177.8
[M-H]- 344.10744 176.5
[M+Na-2H]- 366.08939 180.7
[M]+ 345.11417 177.5
[M]- 345.11527 177.5
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

patents stripe