CID 473072

Chembl15070

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
CCC(=O)C1=CC2=C(C=C1)N(C(=O)S2)CCN3CCOCC3
InChI
InChI=1S/C16H20N2O3S/c1-2-14(19)12-3-4-13-15(11-12)22-16(20)18(13)6-5-17-7-9-21-10-8-17/h3-4,11H,2,5-10H2,1H3
InChIKey
YRUUQNKSHNGWED-UHFFFAOYSA-N
Compound name
3-(2-morpholin-4-ylethyl)-6-propanoyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.11948 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 172.8
[M+Na]+ 343.10870 181.2
[M-H]- 319.11220 178.5
[M+NH4]+ 338.15330 186.7
[M+K]+ 359.08264 177.8
[M+H-H2O]+ 303.11674 165.1
[M+HCOO]- 365.11768 185.9
[M+CH3COO]- 379.13333 183.6
[M+Na-2H]- 341.09415 172.8
[M]+ 320.11893 176.8
[M]- 320.12003 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

literature stripe

Patent stripe

No patent data available for this compound.