CID 529949

62119-77-1

Structural Information

Molecular Formula

SMILES

CC(=O)CC1=CSC=C1

InChI

InChI=1S/C7H8OS/c1-6(8)4-7-2-3-9-5-7/h2-3,5H,4H2,1H3

InChIKey

CBKDLNBMOXQRLZ-UHFFFAOYSA-N

Compound name

1-thiophen-3-ylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 140.02959 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]+	141.03687	128.7
[M+Na]+	163.01881	139.6
[M+NH4]+	158.06341	138.3
[M+K]+	178.99275	133.4
[M-H]-	139.02231	130.5
[M+Na-2H]-	161.00426	134.0
[M]+	140.02904	131.1
[M]-	140.03014	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe