CID 6833

Diethylthiambutene

Structural Information

Molecular Formula

C₁₆H₂₁NS₂

SMILES

CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2

InChI

InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3

InChIKey

CBYWMRHUUVRIAF-UHFFFAOYSA-N

Compound name

N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 747
Patents: 291.11154 Da
Monoisotopic Mass: 4.9
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]+	292.11882	172.6
[M+Na]+	314.10076	179.8
[M-H]-	290.10426	181.0
[M+NH4]+	309.14536	193.0
[M+K]+	330.07470	175.8
[M+H-H2O]+	274.10880	166.0
[M+HCOO]-	336.10974	188.1
[M+CH3COO]-	350.12539	204.6
[M+Na-2H]-	312.08621	168.1
[M]+	291.11099	177.8
[M]-	291.11209	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe