CID 3066136

Usaf a-12640

Structural Information

Molecular Formula

C₁₃H₂₁NOS

SMILES

CCN(CC)CCSC1=CC=C(C=C1)OC

InChI

InChI=1S/C13H21NOS/c1-4-14(5-2)10-11-16-13-8-6-12(15-3)7-9-13/h6-9H,4-5,10-11H2,1-3H3

InChIKey

QQKIIXASEMJEFV-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(4-methoxyphenyl)sulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.13438 Da
Monoisotopic Mass: 3.2
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]+	240.14166	155.4
[M+Na]+	262.12360	161.3
[M-H]-	238.12710	160.0
[M+NH4]+	257.16820	174.2
[M+K]+	278.09754	159.2
[M+H-H2O]+	222.13164	148.2
[M+HCOO]-	284.13258	174.9
[M+CH3COO]-	298.14823	198.6
[M+Na-2H]-	260.10905	157.1
[M]+	239.13383	161.2
[M]-	239.13493	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe