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: 821
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]+	292.118816	172.6
[M+Na]+	314.100758	179.8
[M-H]-	290.104264	181.0
[M+NH4]+	309.145363	193.0
[M+K]+	330.074698	175.8
[M+H-H2O]+	274.108800	166.0
[M+HCOO]-	336.109741	188.1
[M+CH3COO]-	350.125391	204.6
[M+Na-2H]-	312.086206	168.1
[M]+	291.11099142	177.8
[M]-	291.11208858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe