CID 521504

2-butyl-5-ethylthiophene

Structural Information

Molecular Formula

C₁₀H₁₆S

SMILES

CCCCC1=CC=C(S1)CC

InChI

InChI=1S/C10H16S/c1-3-5-6-10-8-7-9(4-2)11-10/h7-8H,3-6H2,1-2H3

InChIKey

ORAPMLHUSQJCQH-UHFFFAOYSA-N

Compound name

2-butyl-5-ethylthiophene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 44
Patents: 168.09727 Da
Monoisotopic Mass: 4.2
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]+	169.104546	137.0
[M+Na]+	191.086488	145.5
[M-H]-	167.089994	141.0
[M+NH4]+	186.131093	160.5
[M+K]+	207.060428	142.9
[M+H-H2O]+	151.094530	131.9
[M+HCOO]-	213.095471	156.7
[M+CH3COO]-	227.111121	179.7
[M+Na-2H]-	189.071936	138.2
[M]+	168.09672142	140.8
[M]-	168.09781858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe