CID 3073948

8-((2-methoxy-3-((4-phenylbutyl)amino)propyl)oxy)thiochroman fumarate

Structural Information

Molecular Formula
C23H31NO2S
SMILES
COC(CNCCCCC1=CC=CC=C1)COC2=CC=CC3=C2SCCC3
InChI
InChI=1S/C23H31NO2S/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3
InChIKey
FQDSIYICNDPHHM-UHFFFAOYSA-N
Compound name
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

385.20755 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21483 191.8
[M+Na]+ 408.19677 193.4
[M-H]- 384.20027 196.8
[M+NH4]+ 403.24137 203.9
[M+K]+ 424.17071 188.1
[M+H-H2O]+ 368.20481 182.5
[M+HCOO]- 430.20575 205.4
[M+CH3COO]- 444.22140 221.5
[M+Na-2H]- 406.18222 193.0
[M]+ 385.20700 194.0
[M]- 385.20810 194.0
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