CID 15363594

5-hexyl-2,2'-bithiophene

Structural Information

Molecular Formula

C₁₄H₁₈S₂

SMILES

CCCCCCC1=CC=C(S1)C2=CC=CS2

InChI

InChI=1S/C14H18S2/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13/h6,8-11H,2-5,7H2,1H3

InChIKey

NUONHINJVGHSCL-UHFFFAOYSA-N

Compound name

2-hexyl-5-thiophen-2-ylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 250.08499 Da
Monoisotopic Mass: 5.8
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]+	251.09227	156.9
[M+Na]+	273.07421	167.3
[M-H]-	249.07771	164.7
[M+NH4]+	268.11881	179.4
[M+K]+	289.04815	162.3
[M+H-H2O]+	233.08225	151.7
[M+HCOO]-	295.08319	174.0
[M+CH3COO]-	309.09884	170.5
[M+Na-2H]-	271.05966	154.7
[M]+	250.08444	163.3
[M]-	250.08554	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe