CID 627637

304646-76-2

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂S₂

SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)SC#N)N

InChI

InChI=1S/C14H12N2O2S2/c1-2-18-13(17)11-10(9-6-4-3-5-7-9)14(19-8-15)20-12(11)16/h3-7H,2,16H2,1H3

InChIKey

MLIREKWWOLWNSH-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 304.03403 Da
Monoisotopic Mass: 4.5
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]+	305.041306	179.1
[M+Na]+	327.023248	190.2
[M-H]-	303.026754	185.4
[M+NH4]+	322.067853	194.8
[M+K]+	342.997188	184.5
[M+H-H2O]+	287.031290	166.3
[M+HCOO]-	349.032231	190.0
[M+CH3COO]-	363.047881	212.3
[M+Na-2H]-	325.008696	176.2
[M]+	304.03348142	177.7
[M]-	304.03457858	177.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.