CID 5469

Tiaramide

Structural Information

Molecular Formula
C15H18ClN3O3S
SMILES
C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O
InChI
InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2
InChIKey
HTJXMOGUGMSZOG-UHFFFAOYSA-N
Compound name
5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

65
References

10359
Patents

355.07574 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.083016 178.2
[M+Na]+ 378.064958 187.8
[M-H]- 354.068464 181.0
[M+NH4]+ 373.109563 191.1
[M+K]+ 394.038898 181.5
[M+H-H2O]+ 338.073000 170.9
[M+HCOO]- 400.073941 185.0
[M+CH3COO]- 414.089591 187.9
[M+Na-2H]- 376.050406 176.9
[M]+ 355.07519142 182.3
[M]- 355.07628858 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe