CID 1286902

222716-34-9

Structural Information

Molecular Formula
C24H24N2O3S
SMILES
CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C24H24N2O3S/c1-2-15-12-16-22(28)18(24-25-19-8-4-5-9-20(19)30-24)14-29-23(16)17(21(15)27)13-26-10-6-3-7-11-26/h4-5,8-9,12,14,27H,2-3,6-7,10-11,13H2,1H3
InChIKey
JKIXLEKBXHMXTN-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

29
Patents

420.15076 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.158036 199.7
[M+Na]+ 443.139978 209.3
[M-H]- 419.143484 208.4
[M+NH4]+ 438.184583 209.8
[M+K]+ 459.113918 202.8
[M+H-H2O]+ 403.148020 190.6
[M+HCOO]- 465.148961 210.5
[M+CH3COO]- 479.164611 208.8
[M+Na-2H]- 441.125426 199.5
[M]+ 420.15021142 203.2
[M]- 420.15130858 203.2
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

patents stripe