CID 56155

Brn 2521115

Structural Information

Molecular Formula

C₁₀H₁₄ClNS

SMILES

CN(C)CCSC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H14ClNS/c1-12(2)7-8-13-10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3

InChIKey

MIFJAUGAPOMIAH-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfanyl-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 215.05354 Da
Monoisotopic Mass: 3.1
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]+	216.06082	144.2
[M+Na]+	238.04276	152.3
[M-H]-	214.04626	149.4
[M+NH4]+	233.08736	165.0
[M+K]+	254.01670	148.6
[M+H-H2O]+	198.05080	138.9
[M+HCOO]-	260.05174	160.0
[M+CH3COO]-	274.06739	191.4
[M+Na-2H]-	236.02821	147.0
[M]+	215.05299	149.4
[M]-	215.05409	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe