CID 70153

2-n-octylthiophene

Structural Information

Molecular Formula

C₁₂H₂₀S

SMILES

CCCCCCCCC1=CC=CS1

InChI

InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3

InChIKey

GIFWAJGKWIDXMY-UHFFFAOYSA-N

Compound name

2-octylthiophene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 1775
Patents: 196.12857 Da
Monoisotopic Mass: 5.5
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]+	197.13585	147.1
[M+Na]+	219.11779	157.9
[M+NH4]+	214.16239	156.8
[M+K]+	235.09173	149.2
[M-H]-	195.12129	149.7
[M+Na-2H]-	217.10324	152.1
[M]+	196.12802	149.9
[M]-	196.12912	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe