CID 118753231

Chembl3527049

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC1=C(C=CC(=C1)CO)SC2=CC=CC=C2N3CCNCC3

InChI

InChI=1S/C18H22N2OS/c1-14-12-15(13-21)6-7-17(14)22-18-5-3-2-4-16(18)20-10-8-19-9-11-20/h2-7,12,19,21H,8-11,13H2,1H3

InChIKey

INVFGIUFVDSKAT-UHFFFAOYSA-N

Compound name

[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 314.1453 Da
Monoisotopic Mass: 2.9
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]+	315.152576	173.2
[M+Na]+	337.134518	178.7
[M-H]-	313.138024	176.7
[M+NH4]+	332.179123	184.0
[M+K]+	353.108458	171.2
[M+H-H2O]+	297.142560	164.0
[M+HCOO]-	359.143501	183.0
[M+CH3COO]-	373.159151	181.6
[M+Na-2H]-	335.119966	173.1
[M]+	314.14475142	169.0
[M]-	314.14584858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe