CID 135414243

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-2h-chromen-2-one

Structural Information

Molecular Formula
C23H22N2O3S
SMILES
CC1CCCCN1CC2=C(C=CC3=C2OC(=O)C(=C3)C4=NC5=CC=CC=C5S4)O
InChI
InChI=1S/C23H22N2O3S/c1-14-6-4-5-11-25(14)13-17-19(26)10-9-15-12-16(23(27)28-21(15)17)22-24-18-7-2-3-8-20(18)29-22/h2-3,7-10,12,14,26H,4-6,11,13H2,1H3
InChIKey
NLUMALRDFQBAAL-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1351 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14238 194.7
[M+Na]+ 429.12432 211.6
[M+NH4]+ 424.16892 203.4
[M+K]+ 445.09826 202.7
[M-H]- 405.12782 202.5
[M+Na-2H]- 427.10977 201.8
[M]+ 406.13455 200.1
[M]- 406.13565 200.1
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.