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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10021 166.2
[M+Na]+ 338.08215 177.1
[M+NH4]+ 333.12675 175.4
[M+K]+ 354.05609 168.6
[M-H]- 314.08565 169.3
[M+Na-2H]- 336.06760 173.2
[M]+ 315.09238 169.3
[M]- 315.09348 169.3
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.