CID 15345429

3-pentylthiophene

Structural Information

Molecular Formula

C₉H₁₄S

SMILES

CCCCCC1=CSC=C1

InChI

InChI=1S/C9H14S/c1-2-3-4-5-9-6-7-10-8-9/h6-8H,2-5H2,1H3

InChIKey

PIQKSZYJGUXAQF-UHFFFAOYSA-N

Compound name

3-pentylthiophene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 451
Patents: 154.08162 Da
Monoisotopic Mass: 4.4
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]+	155.08890	133.9
[M+Na]+	177.07084	145.3
[M+NH4]+	172.11544	144.2
[M+K]+	193.04478	137.3
[M-H]-	153.07434	136.7
[M+Na-2H]-	175.05629	139.7
[M]+	154.08107	136.8
[M]-	154.08217	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe