CID 5349600

308297-84-9

Structural Information

Molecular Formula
C24H24N2O3S
SMILES
CC1CCN(CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)C)O
InChI
InChI=1S/C24H24N2O3S/c1-14-9-11-26(12-10-14)13-17-19(27)8-7-16-22(28)21(15(2)29-23(16)17)24-25-18-5-3-4-6-20(18)30-24/h3-8,14,27H,9-13H2,1-2H3
InChIKey
FUTJYHVXSCCQDJ-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-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]+ 421.15804 200.8
[M+Na]+ 443.13998 211.2
[M-H]- 419.14348 209.8
[M+NH4]+ 438.18458 211.1
[M+K]+ 459.11392 204.8
[M+H-H2O]+ 403.14802 191.8
[M+HCOO]- 465.14896 211.5
[M+CH3COO]- 479.16461 210.2
[M+Na-2H]- 441.12543 199.9
[M]+ 420.15021 204.7
[M]- 420.15131 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.