CID 4962481

1-(5-phenylthiophen-2-yl)ethan-1-one

Structural Information

Molecular Formula

C₁₂H₁₀OS

SMILES

CC(=O)C1=CC=C(S1)C2=CC=CC=C2

InChI

InChI=1S/C12H10OS/c1-9(13)11-7-8-12(14-11)10-5-3-2-4-6-10/h2-8H,1H3

InChIKey

SPXBZAHGTSZQLL-UHFFFAOYSA-N

Compound name

1-(5-phenylthiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 152
Patents: 202.04524 Da
Monoisotopic Mass: 3.3
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]+	203.05252	142.9
[M+Na]+	225.03446	152.0
[M-H]-	201.03796	150.6
[M+NH4]+	220.07906	164.6
[M+K]+	241.00840	148.5
[M+H-H2O]+	185.04250	137.2
[M+HCOO]-	247.04344	163.2
[M+CH3COO]-	261.05909	182.9
[M+Na-2H]-	223.01991	144.5
[M]+	202.04469	145.2
[M]-	202.04579	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe