CID 206867

28810-22-2

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN(C)C
InChI
InChI=1S/C18H22N2O3S/c1-19(2)12-13-23-18-14-8-4-6-10-16(14)20(3)24(21,22)17-11-7-5-9-15(17)18/h4-11,18H,12-13H2,1-3H3
InChIKey
TUFGTQLYRQCGKM-UHFFFAOYSA-N
Compound name
N,N-dimethyl-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

346.1351 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 175.9
[M+Na]+ 369.12432 187.0
[M+NH4]+ 364.16892 184.4
[M+K]+ 385.09826 177.9
[M-H]- 345.12782 178.6
[M+Na-2H]- 367.10977 182.2
[M]+ 346.13455 178.9
[M]- 346.13565 178.9
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.