CID 3073924

8-((4-phthalimidobutyl)oxy)thiochroman

Structural Information

Molecular Formula
C21H21NO3S
SMILES
C1CC2=C(C(=CC=C2)OCCCCN3C(=O)C4=CC=CC=C4C3=O)SC1
InChI
InChI=1S/C21H21NO3S/c23-20-16-9-1-2-10-17(16)21(24)22(20)12-3-4-13-25-18-11-5-7-15-8-6-14-26-19(15)18/h1-2,5,7,9-11H,3-4,6,8,12-14H2
InChIKey
QILQLILPMLTWGQ-UHFFFAOYSA-N
Compound name
2-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

367.1242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.13148 186.2
[M+Na]+ 390.11342 193.5
[M-H]- 366.11692 192.6
[M+NH4]+ 385.15802 201.6
[M+K]+ 406.08736 187.5
[M+H-H2O]+ 350.12146 178.3
[M+HCOO]- 412.12240 199.1
[M+CH3COO]- 426.13805 195.9
[M+Na-2H]- 388.09887 186.0
[M]+ 367.12365 189.2
[M]- 367.12475 189.2
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