CID 2736895

1013-24-7

Structural Information

Molecular Formula

C₁₁H₁₆N₂S

SMILES

CSC1=CC=CC=C1N2CCNCC2

InChI

InChI=1S/C11H16N2S/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

InChIKey

RXJURXTXLCOIDY-UHFFFAOYSA-N

Compound name

1-(2-methylsulfanylphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 449
Patents: 208.10342 Da
Monoisotopic Mass: 1.9
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]+	209.11070	145.2
[M+Na]+	231.09264	151.1
[M-H]-	207.09614	147.1
[M+NH4]+	226.13724	161.1
[M+K]+	247.06658	146.5
[M+H-H2O]+	191.10068	137.4
[M+HCOO]-	253.10162	157.2
[M+CH3COO]-	267.11727	155.8
[M+Na-2H]-	229.07809	147.6
[M]+	208.10287	140.8
[M]-	208.10397	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe