CID 91936922

Chembl3527587

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC1=CC(=C(C=C1)SC2=C(C=CC(=C2)O)N3CCNCC3)C

InChI

InChI=1S/C18H22N2OS/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20/h3-6,11-12,19,21H,7-10H2,1-2H3

InChIKey

GZGSAICCNTYGOF-UHFFFAOYSA-N

Compound name

3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 314.1453 Da
Monoisotopic Mass: 3.8
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	173.7
[M+Na]+	337.134518	180.1
[M-H]-	313.138024	177.7
[M+NH4]+	332.179123	184.8
[M+K]+	353.108458	172.7
[M+H-H2O]+	297.142560	164.8
[M+HCOO]-	359.143501	183.5
[M+CH3COO]-	373.159151	182.5
[M+Na-2H]-	335.119966	172.9
[M]+	314.14475142	170.0
[M]-	314.14584858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe