CID 401085

Nsc713908

Structural Information

Molecular Formula
C23H30N4O4S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CCCCN3CCN(CC3)C4=CC=CC=C4OC)C
InChI
InChI=1S/C23H30N4O4S/c1-17-16-18(2)24-22-21(17)23(28)27(32(22,29)30)11-7-6-10-25-12-14-26(15-13-25)19-8-4-5-9-20(19)31-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3
InChIKey
IVNZLZVVAUAPNP-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,6-dimethyl-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.1988 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20608 210.1
[M+Na]+ 481.18802 218.7
[M-H]- 457.19152 215.3
[M+NH4]+ 476.23262 218.7
[M+K]+ 497.16196 212.4
[M+H-H2O]+ 441.19606 199.8
[M+HCOO]- 503.19700 218.6
[M+CH3COO]- 517.21265 232.1
[M+Na-2H]- 479.17347 206.5
[M]+ 458.19825 214.6
[M]- 458.19935 214.6
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

No patent data available for this compound.