CID 473070

Chembl15051

Structural Information

Molecular Formula
C18H24N2O3S
SMILES
CCCCC(=O)C1=CC2=C(C=C1)N(C(=O)S2)CCN3CCOCC3
InChI
InChI=1S/C18H24N2O3S/c1-2-3-4-16(21)14-5-6-15-17(13-14)24-18(22)20(15)8-7-19-9-11-23-12-10-19/h5-6,13H,2-4,7-12H2,1H3
InChIKey
BLRXJSVOGASDFS-UHFFFAOYSA-N
Compound name
3-(2-morpholin-4-ylethyl)-6-pentanoyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

348.15076 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15804 181.6
[M+Na]+ 371.13998 189.1
[M-H]- 347.14348 186.9
[M+NH4]+ 366.18458 194.3
[M+K]+ 387.11392 185.2
[M+H-H2O]+ 331.14802 173.5
[M+HCOO]- 393.14896 194.1
[M+CH3COO]- 407.16461 210.2
[M+Na-2H]- 369.12543 180.7
[M]+ 348.15021 186.2
[M]- 348.15131 186.2
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.