CID 546189

2-(2,2-dimethylpropyl)thiophene

Structural Information

Molecular Formula

C₉H₁₄S

SMILES

CC(C)(C)CC1=CC=CS1

InChI

InChI=1S/C9H14S/c1-9(2,3)7-8-5-4-6-10-8/h4-6H,7H2,1-3H3

InChIKey

CKEFAAZAPOLRPW-UHFFFAOYSA-N

Compound name

2-(2,2-dimethylpropyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 433
Patents: 154.08162 Da
Monoisotopic Mass: 4.1
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	134.2
[M+Na]+	177.07084	142.7
[M-H]-	153.07434	138.5
[M+NH4]+	172.11544	158.2
[M+K]+	193.04478	140.8
[M+H-H2O]+	137.07888	129.7
[M+HCOO]-	199.07982	152.8
[M+CH3COO]-	213.09547	175.2
[M+Na-2H]-	175.05629	137.2
[M]+	154.08107	136.7
[M]-	154.08217	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe