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 177.9
[M+Na]+ 369.12432 185.4
[M-H]- 345.12782 184.4
[M+NH4]+ 364.16892 194.0
[M+K]+ 385.09826 186.3
[M+H-H2O]+ 329.13236 171.0
[M+HCOO]- 391.13330 193.0
[M+CH3COO]- 405.14895 216.8
[M+Na-2H]- 367.10977 182.2
[M]+ 346.13455 181.6
[M]- 346.13565 181.6
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.