CID 9953599

Gr 159897

Structural Information

Molecular Formula
C23H27FN2O2S
SMILES
COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)C[S@@](=O)C4=CC=CC=C4
InChI
InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m1/s1
InChIKey
BANYJBHWTOJQDU-GDLZYMKVSA-N
Compound name
5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

5
Patents

414.17773 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18501 197.1
[M+Na]+ 437.16695 209.6
[M+NH4]+ 432.21155 205.6
[M+K]+ 453.14089 199.1
[M-H]- 413.17045 200.6
[M+Na-2H]- 435.15240 205.0
[M]+ 414.17718 200.5
[M]- 414.17828 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe