CID 3073936

153804-60-5

Structural Information

Molecular Formula
C24H31NO2S
SMILES
COC(CN1CCC(CC1)C2=CC=CC=C2)COC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C24H31NO2S/c1-26-22(18-27-23-11-5-9-21-10-6-16-28-24(21)23)17-25-14-12-20(13-15-25)19-7-3-2-4-8-19/h2-5,7-9,11,20,22H,6,10,12-18H2,1H3
InChIKey
WVHMQNMDBAQHGC-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

397.20755 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.21483 194.7
[M+Na]+ 420.19677 196.0
[M-H]- 396.20027 201.0
[M+NH4]+ 415.24137 204.7
[M+K]+ 436.17071 190.5
[M+H-H2O]+ 380.20481 184.1
[M+HCOO]- 442.20575 202.8
[M+CH3COO]- 456.22140 201.3
[M+Na-2H]- 418.18222 193.5
[M]+ 397.20700 191.8
[M]- 397.20810 191.8
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