CID 5729695

308297-83-8

Structural Information

Molecular Formula
C24H24N2O3S
SMILES
CC1CCCN(C1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)C)O
InChI
InChI=1S/C24H24N2O3S/c1-14-6-5-11-26(12-14)13-17-19(27)10-9-16-22(28)21(15(2)29-23(16)17)24-25-18-7-3-4-8-20(18)30-24/h3-4,7-10,14,27H,5-6,11-13H2,1-2H3
InChIKey
CXOCDNMWNQVADN-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 200.8
[M+Na]+ 443.139978 211.2
[M-H]- 419.143484 209.8
[M+NH4]+ 438.184583 211.1
[M+K]+ 459.113918 204.8
[M+H-H2O]+ 403.148020 191.8
[M+HCOO]- 465.148961 211.5
[M+CH3COO]- 479.164611 210.2
[M+Na-2H]- 441.125426 199.9
[M]+ 420.15021142 204.7
[M]- 420.15130858 204.7
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.