CID 108708

55415-31-1

Structural Information

Molecular Formula

C₁₆H₁₉NS

SMILES

C1=CC=C(C=C1)CN(CCS)CC2=CC=CC=C2

InChI

InChI=1S/C16H19NS/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2

InChIKey

ATHYIAZESPZDMX-UHFFFAOYSA-N

Compound name

2-(dibenzylamino)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 257.1238 Da
Monoisotopic Mass: 3.5
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]+	258.13108	158.8
[M+Na]+	280.11302	164.4
[M-H]-	256.11652	166.3
[M+NH4]+	275.15762	176.3
[M+K]+	296.08696	160.2
[M+H-H2O]+	240.12106	150.7
[M+HCOO]-	302.12200	178.9
[M+CH3COO]-	316.13765	200.1
[M+Na-2H]-	278.09847	162.5
[M]+	257.12325	161.3
[M]-	257.12435	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe