CID 23072595

Schembl1079558

Structural Information

Molecular Formula

C₉H₁₄S

SMILES

CCCC(C)C1=CC=CS1

InChI

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

InChIKey

FVTHCJUTHGXOQO-UHFFFAOYSA-N

Compound name

2-pentan-2-ylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 154.08162 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]+	155.088896	134.0
[M+Na]+	177.070838	141.7
[M-H]-	153.074344	137.9
[M+NH4]+	172.115443	157.7
[M+K]+	193.044778	139.8
[M+H-H2O]+	137.078880	128.9
[M+HCOO]-	199.079821	153.0
[M+CH3COO]-	213.095471	176.4
[M+Na-2H]-	175.056286	135.1
[M]+	154.08107142	136.4
[M]-	154.08216858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe