CID 1126109

Jx401

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: 13
References: 52
Patents: 355.1606 Da
Monoisotopic Mass: 4.6
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]+	356.16788	185.2
[M+Na]+	378.14982	189.8
[M-H]-	354.15332	192.4
[M+NH4]+	373.19442	196.8
[M+K]+	394.12376	184.4
[M+H-H2O]+	338.15786	175.4
[M+HCOO]-	400.15880	197.6
[M+CH3COO]-	414.17445	212.9
[M+Na-2H]-	376.13527	183.3
[M]+	355.16005	185.0
[M]-	355.16115	185.0

Literature stripe

literature stripe

Patent stripe

patents stripe