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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.15331 201.2
[M+Na]+ 444.13525 212.0
[M-H]- 420.13875 209.0
[M+NH4]+ 439.17985 210.1
[M+K]+ 460.10919 205.4
[M+H-H2O]+ 404.14329 191.6
[M+HCOO]- 466.14423 210.8
[M+CH3COO]- 480.15988 210.1
[M+Na-2H]- 442.12070 200.4
[M]+ 421.14548 205.1
[M]- 421.14658 205.1
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

patents stripe