CID 2817230

Dtxsid80883954

Structural Information

Molecular Formula

C₁₅H₁₀OS

SMILES

C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3S2

InChI

InChI=1S/C15H10OS/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H

InChIKey

BWBFNVYHZVSITL-UHFFFAOYSA-N

Compound name

2-benzylidene-1-benzothiophen-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 88
Patents: 238.04524 Da
Monoisotopic Mass: 4.1
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]+	239.05252	151.6
[M+Na]+	261.03446	161.5
[M-H]-	237.03796	160.0
[M+NH4]+	256.07906	173.0
[M+K]+	277.00840	155.8
[M+H-H2O]+	221.04250	145.8
[M+HCOO]-	283.04344	170.8
[M+CH3COO]-	297.05909	165.2
[M+Na-2H]-	259.01991	154.4
[M]+	238.04469	152.7
[M]-	238.04579	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe