CID 580120

383389-77-3

Structural Information

Molecular Formula

C₁₃H₁₂FNOS

SMILES

C1=CSC(=C1)C(=O)CCNC2=CC=C(C=C2)F

InChI

InChI=1S/C13H12FNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-6,9,15H,7-8H2

InChIKey

UEBSDFHYZCBVFE-UHFFFAOYSA-N

Compound name

3-(4-fluoroanilino)-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 249.06236 Da
Monoisotopic Mass: 3.9
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]+	250.06964	153.4
[M+Na]+	272.05158	161.0
[M-H]-	248.05508	159.1
[M+NH4]+	267.09618	172.5
[M+K]+	288.02552	156.5
[M+H-H2O]+	232.05962	145.8
[M+HCOO]-	294.06056	173.2
[M+CH3COO]-	308.07621	193.3
[M+Na-2H]-	270.03703	154.5
[M]+	249.06181	154.1
[M]-	249.06291	154.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.