CID 122236668

23515-45-9

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
CCN1C2=CC=CC=C2SC(C(C1=O)O)(C3=CC=C(C=C3)OC)N(C)C
InChI
InChI=1S/C20H24N2O3S/c1-5-22-16-8-6-7-9-17(16)26-20(21(2)3,18(23)19(22)24)14-10-12-15(25-4)13-11-14/h6-13,18,23H,5H2,1-4H3
InChIKey
IIBSPZMHIAWSPC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.15076 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.158036 187.1
[M+Na]+ 395.139978 192.7
[M-H]- 371.143484 194.1
[M+NH4]+ 390.184583 200.4
[M+K]+ 411.113918 193.8
[M+H-H2O]+ 355.148020 179.5
[M+HCOO]- 417.148961 200.1
[M+CH3COO]- 431.164611 220.5
[M+Na-2H]- 393.125426 187.9
[M]+ 372.15021142 188.1
[M]- 372.15130858 188.1
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.