CID 211615

23468-09-9

Structural Information

Molecular Formula

C₁₃H₂₁NOS

SMILES

CC1=CC=C(C=C1)OCCCCNCCS

InChI

InChI=1S/C13H21NOS/c1-12-4-6-13(7-5-12)15-10-3-2-8-14-9-11-16/h4-7,14,16H,2-3,8-11H2,1H3

InChIKey

FSPSYNWJFRBIOS-UHFFFAOYSA-N

Compound name

2-[4-(4-methylphenoxy)butylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.13438 Da
Monoisotopic Mass: 2.8
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]+	240.14166	154.6
[M+Na]+	262.12360	160.5
[M-H]-	238.12710	157.8
[M+NH4]+	257.16820	172.8
[M+K]+	278.09754	156.9
[M+H-H2O]+	222.13164	147.7
[M+HCOO]-	284.13258	173.8
[M+CH3COO]-	298.14823	195.1
[M+Na-2H]-	260.10905	157.2
[M]+	239.13383	159.1
[M]-	239.13493	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe