CID 5349594

308297-79-2

Structural Information

Molecular Formula

C₂₃H₂₃N₃O₃S

SMILES

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCN(CC3)C)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C23H23N3O3S/c1-14-20(23-24-17-5-3-4-6-19(17)30-23)21(28)15-7-8-18(27)16(22(15)29-14)13-26-11-9-25(2)10-12-26/h3-8,27H,9-13H2,1-2H3

InChIKey

PBWPKUFFCSSKOM-UHFFFAOYSA-N

Compound name

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 421.14603 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	422.153306	201.2
[M+Na]+	444.135248	212.0
[M-H]-	420.138754	209.0
[M+NH4]+	439.179853	210.1
[M+K]+	460.109188	205.4
[M+H-H2O]+	404.143290	191.6
[M+HCOO]-	466.144231	210.8
[M+CH3COO]-	480.159881	210.1
[M+Na-2H]-	442.120696	200.4
[M]+	421.14548142	205.1
[M]-	421.14657858	205.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe