CID 566432

2-isobutylthiophene

Structural Information

Molecular Formula

C₈H₁₂S

SMILES

CC(C)CC1=CC=CS1

InChI

InChI=1S/C8H12S/c1-7(2)6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3

InChIKey

QZNOAPDUAPUERP-UHFFFAOYSA-N

Compound name

2-(2-methylpropyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 823
Patents: 140.06598 Da
Monoisotopic Mass: 3.7
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]+	141.07326	129.9
[M+Na]+	163.05520	141.1
[M+NH4]+	158.09980	140.2
[M+K]+	179.02914	134.2
[M-H]-	139.05870	132.5
[M+Na-2H]-	161.04065	135.5
[M]+	140.06543	132.7
[M]-	140.06653	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe