CID 2807849

2-acetyl-3-amino-5-phenylthiophene

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

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

InChI

InChI=1S/C12H11NOS/c1-8(14)12-10(13)7-11(15-12)9-5-3-2-4-6-9/h2-7H,13H2,1H3

InChIKey

QAHOJPMILKVSAA-UHFFFAOYSA-N

Compound name

1-(3-amino-5-phenylthiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 35
Patents: 217.05614 Da
Monoisotopic Mass: 3.2
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]+	218.06342	147.2
[M+Na]+	240.04536	159.4
[M+NH4]+	235.08996	156.6
[M+K]+	256.01930	152.6
[M-H]-	216.04886	151.9
[M+Na-2H]-	238.03081	154.6
[M]+	217.05559	150.7
[M]-	217.05669	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe