CID 566849

3-hexylthiophene

Structural Information

Molecular Formula

C₁₀H₁₆S

SMILES

CCCCCCC1=CSC=C1

InChI

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

InChIKey

JEDHEMYZURJGRQ-UHFFFAOYSA-N

Compound name

3-hexylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 33
References: 10159
Patents: 168.09727 Da
Monoisotopic Mass: 5.0
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	137.8
[M+Na]+	191.086488	145.4
[M-H]-	167.089994	141.4
[M+NH4]+	186.131093	161.0
[M+K]+	207.060428	142.8
[M+H-H2O]+	151.094530	132.4
[M+HCOO]-	213.095471	157.5
[M+CH3COO]-	227.111121	178.7
[M+Na-2H]-	189.071936	139.5
[M]+	168.09672142	141.2
[M]-	168.09781858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe