CID 83731

3-thiopheneethanol

Structural Information

Molecular Formula

SMILES

C1=CSC=C1CCO

InChI

InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2

InChIKey

YYPNNBPPDFTQFX-UHFFFAOYSA-N

Compound name

2-thiophen-3-ylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1365
Patents: 128.02959 Da
Monoisotopic Mass: 1.2
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]+	129.03687	123.8
[M+Na]+	151.01881	132.5
[M-H]-	127.02231	126.7
[M+NH4]+	146.06341	147.8
[M+K]+	166.99275	130.4
[M+H-H2O]+	111.02685	119.3
[M+HCOO]-	173.02779	143.6
[M+CH3COO]-	187.04344	165.7
[M+Na-2H]-	149.00426	127.2
[M]+	128.02904	125.2
[M]-	128.03014	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe