CID 24948382

660862-41-9

Structural Information

Molecular Formula

C₁₄H₂₂N₂S

SMILES

CSCCC1CN(CCN1)CC2=CC=CC=C2

InChI

InChI=1S/C14H22N2S/c1-17-10-7-14-12-16(9-8-15-14)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3

InChIKey

KTJCLLHVCSLTGA-UHFFFAOYSA-N

Compound name

1-benzyl-3-(2-methylsulfanylethyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 250.15038 Da
Monoisotopic Mass: 2.2
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]+	251.15766	157.9
[M+Na]+	273.13960	162.5
[M-H]-	249.14310	159.2
[M+NH4]+	268.18420	172.1
[M+K]+	289.11354	157.1
[M+H-H2O]+	233.14764	149.5
[M+HCOO]-	295.14858	168.9
[M+CH3COO]-	309.16423	190.7
[M+Na-2H]-	271.12505	158.8
[M]+	250.14983	154.5
[M]-	250.15093	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe