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]+ 407.142376 195.4
[M+Na]+ 429.124318 205.5
[M-H]- 405.127824 204.3
[M+NH4]+ 424.168923 206.1
[M+K]+ 445.098258 199.2
[M+H-H2O]+ 389.132360 186.5
[M+HCOO]- 451.133301 206.6
[M+CH3COO]- 465.148951 205.0
[M+Na-2H]- 427.109766 195.7
[M]+ 406.13455142 198.6
[M]- 406.13564858 198.6
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.