CID 17608827

60116-43-0

Structural Information

Molecular Formula

C₁₀H₁₅NS

SMILES

CC1=CC=CC=C1CSCCN

InChI

InChI=1S/C10H15NS/c1-9-4-2-3-5-10(9)8-12-7-6-11/h2-5H,6-8,11H2,1H3

InChIKey

RXUHXIBQQMQLFC-UHFFFAOYSA-N

Compound name

2-[(2-methylphenyl)methylsulfanyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 181.09251 Da
Monoisotopic Mass: 1.8
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]+	182.09979	138.1
[M+Na]+	204.08173	145.5
[M-H]-	180.08523	141.4
[M+NH4]+	199.12633	158.5
[M+K]+	220.05567	141.8
[M+H-H2O]+	164.08977	132.2
[M+HCOO]-	226.09071	157.4
[M+CH3COO]-	240.10636	183.5
[M+Na-2H]-	202.06718	141.1
[M]+	181.09196	139.2
[M]-	181.09306	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe