CID 25128401

(1s)-1-(1-benzothiophen-3-yl)ethan-1-ol

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

C[C@@H](C1=CSC2=CC=CC=C21)O

InChI

InChI=1S/C10H10OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-7,11H,1H3/t7-/m0/s1

InChIKey

KZOMPPGAMFPYDX-ZETCQYMHSA-N

Compound name

(1S)-1-(1-benzothiophen-3-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 178.04524 Da
Monoisotopic Mass: 2.5
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]+	179.052516	134.8
[M+Na]+	201.034458	145.1
[M-H]-	177.037964	139.2
[M+NH4]+	196.079063	158.3
[M+K]+	217.008398	141.5
[M+H-H2O]+	161.042500	130.5
[M+HCOO]-	223.043441	153.9
[M+CH3COO]-	237.059091	149.3
[M+Na-2H]-	199.019906	138.8
[M]+	178.04469142	138.1
[M]-	178.04578858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe