CID 615990

383389-75-1

Structural Information

Molecular Formula

C₁₃H₁₂INOS

SMILES

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

InChI

InChI=1S/C13H12INOS/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

NALIRQXHFFDWHD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 356.96844 Da
Monoisotopic Mass: 4.4
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]+	357.97572	168.3
[M+Na]+	379.95766	168.4
[M-H]-	355.96116	167.8
[M+NH4]+	375.00226	182.3
[M+K]+	395.93160	169.9
[M+H-H2O]+	339.96570	157.6
[M+HCOO]-	401.96664	183.6
[M+CH3COO]-	415.98229	201.2
[M+Na-2H]-	377.94311	157.3
[M]+	356.96789	167.1
[M]-	356.96899	167.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.