CID 3073944

8-((2-(n-(4-phthalimidobutyl)amino)ethyl)oxy)thiochroman

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
C1CC2=C(C(=CC=C2)OCCNCCCCN3C(=O)C4=CC=CC=C4C3=O)SC1
InChI
InChI=1S/C23H26N2O3S/c26-22-18-9-1-2-10-19(18)23(27)25(22)14-4-3-12-24-13-15-28-20-11-5-7-17-8-6-16-29-21(17)20/h1-2,5,7,9-11,24H,3-4,6,8,12-16H2
InChIKey
MDSRVLOBCFMBBF-UHFFFAOYSA-N
Compound name
2-[4-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethylamino]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

410.1664 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 197.5
[M+Na]+ 433.15562 208.8
[M+NH4]+ 428.20022 205.4
[M+K]+ 449.12956 199.7
[M-H]- 409.15912 201.9
[M+Na-2H]- 431.14107 201.7
[M]+ 410.16585 200.7
[M]- 410.16695 200.7
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

patents stripe