CID 3073933

8-((4-((5-methoxydihydro-(2h)-benzo(b)pyran-3-yl)amino)butyl)oxy)thiochroman

Structural Information

Molecular Formula
C23H29NO3S
SMILES
COC1=CC=CC2=C1CC(CO2)NCCCCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C23H29NO3S/c1-25-20-9-5-10-21-19(20)15-18(16-27-21)24-12-2-3-13-26-22-11-4-7-17-8-6-14-28-23(17)22/h4-5,7,9-11,18,24H,2-3,6,8,12-16H2,1H3
InChIKey
PACAWKKVNLIRTM-UHFFFAOYSA-N
Compound name
N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.18683 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19411 190.8
[M+Na]+ 422.17605 193.9
[M-H]- 398.17955 197.5
[M+NH4]+ 417.22065 202.2
[M+K]+ 438.14999 189.8
[M+H-H2O]+ 382.18409 181.5
[M+HCOO]- 444.18503 201.8
[M+CH3COO]- 458.20068 198.7
[M+Na-2H]- 420.16150 194.0
[M]+ 399.18628 192.3
[M]- 399.18738 192.3
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