CID 1126109

Jx-401

Structural Information

Molecular Formula
C21H25NO2S
SMILES
COC1=C(C=CC(=C1)SC)C(=O)N2CCC(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKey
OMGLGPKQUFSRNN-UHFFFAOYSA-N
Compound name
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

52
Patents

355.1606 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16788 184.3
[M+Na]+ 378.14982 198.2
[M+NH4]+ 373.19442 192.8
[M+K]+ 394.12376 187.6
[M-H]- 354.15332 190.5
[M+Na-2H]- 376.13527 192.8
[M]+ 355.16005 188.6
[M]- 355.16115 188.6
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