CID 3074217

155444-07-8

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
CNCCOC1C2=CC=CC=C2N(S(=O)(=O)C3=CC=CC=C13)C
InChI
InChI=1S/C17H20N2O3S/c1-18-11-12-22-17-13-7-3-5-9-15(13)19(2)23(20,21)16-10-6-4-8-14(16)17/h3-10,17-18H,11-12H2,1-2H3
InChIKey
WJJDYDITHXKHCC-UHFFFAOYSA-N
Compound name
N-methyl-2-[(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)oxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11948 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.126756 174.6
[M+Na]+ 355.108698 182.4
[M-H]- 331.112204 179.8
[M+NH4]+ 350.153303 190.7
[M+K]+ 371.082638 182.1
[M+H-H2O]+ 315.116740 167.9
[M+HCOO]- 377.117681 189.6
[M+CH3COO]- 391.133331 185.0
[M+Na-2H]- 353.094146 179.9
[M]+ 332.11893142 176.8
[M]- 332.12002858 176.8
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.