CID 2728089

Maybridge4_003180

Structural Information

Molecular Formula

C₂₅H₂₆N₂O₂S

SMILES

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)N3CCC(CC3)C4=CC=CC=C4OC

InChI

InChI=1S/C25H26N2O2S/c1-18-9-11-20(12-10-18)30-24-22(7-5-15-26-24)25(28)27-16-13-19(14-17-27)21-6-3-4-8-23(21)29-2/h3-12,15,19H,13-14,16-17H2,1-2H3

InChIKey

WMBSQAPNVKLNDD-UHFFFAOYSA-N

Compound name

[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 418.1715 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.178776	201.9
[M+Na]+	441.160718	206.9
[M-H]-	417.164224	210.7
[M+NH4]+	436.205323	209.0
[M+K]+	457.134658	199.9
[M+H-H2O]+	401.168760	189.9
[M+HCOO]-	463.169701	212.8
[M+CH3COO]-	477.185351	209.3
[M+Na-2H]-	439.146166	199.8
[M]+	418.17095142	201.0
[M]-	418.17204858	201.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.