CID 3066354

110129-24-3

Structural Information

Molecular Formula
C16H15NO3S
SMILES
CNC(=O)C1C2=CC=CC=C2C3=CC=CC=C3CS1(=O)=O
InChI
InChI=1S/C16H15NO3S/c1-17-16(18)15-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-21(15,19)20/h2-9,15H,10H2,1H3,(H,17,18)
InChIKey
MSOSRGKXOUYZDF-UHFFFAOYSA-N
Compound name
N-methyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07727 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 162.6
[M+Na]+ 324.06649 173.5
[M+NH4]+ 319.11109 171.7
[M+K]+ 340.04043 164.7
[M-H]- 300.06999 165.4
[M+Na-2H]- 322.05194 169.5
[M]+ 301.07672 165.5
[M]- 301.07782 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.