CID 3073932

153804-56-9

Structural Information

Molecular Formula
C22H27NO3S
SMILES
COC1=CC=CC2=C1CC(CO2)NCCCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C22H27NO3S/c1-24-19-8-3-9-20-18(19)14-17(15-26-20)23-11-5-12-25-21-10-2-6-16-7-4-13-27-22(16)21/h2-3,6,8-10,17,23H,4-5,7,11-15H2,1H3
InChIKey
ICYVZKOTXBHDNG-UHFFFAOYSA-N
Compound name
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

385.17117 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17845 186.5
[M+Na]+ 408.16039 190.0
[M-H]- 384.16389 193.4
[M+NH4]+ 403.20499 198.5
[M+K]+ 424.13433 186.2
[M+H-H2O]+ 368.16843 177.4
[M+HCOO]- 430.16937 197.9
[M+CH3COO]- 444.18502 194.9
[M+Na-2H]- 406.14584 190.2
[M]+ 385.17062 187.7
[M]- 385.17172 187.7
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