CID 5377660

20894-63-7

Structural Information

Molecular Formula

C₁₇H₁₂OS

SMILES

C1=CC=C2C=C(C=CC2=C1)C(=O)/C=C/C3=CC=CS3

InChI

InChI=1S/C17H12OS/c18-17(10-9-16-6-3-11-19-16)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H/b10-9+

InChIKey

LAPXFVWYPUWTMF-MDZDMXLPSA-N

Compound name

(E)-1-naphthalen-2-yl-3-thiophen-2-ylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 264.06088 Da
Monoisotopic Mass: 4.7
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]+	265.06816	160.0
[M+Na]+	287.05010	169.8
[M-H]-	263.05360	168.4
[M+NH4]+	282.09470	180.1
[M+K]+	303.02404	163.7
[M+H-H2O]+	247.05814	153.7
[M+HCOO]-	309.05908	180.2
[M+CH3COO]-	323.07473	173.2
[M+Na-2H]-	285.03555	163.1
[M]+	264.06033	163.5
[M]-	264.06143	163.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.