CID 1913045

Schembl7876111

Structural Information

Molecular Formula

C₂₀H₁₂O₄S

SMILES

C1=CC=C2C(=C1)C(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/S2

InChI

InChI=1S/C20H12O4S/c21-19-15-3-1-2-4-17(15)25-18(19)11-14-9-10-16(24-14)12-5-7-13(8-6-12)20(22)23/h1-11H,(H,22,23)/b18-11+

InChIKey

TUTOSSAWRZMQLM-WOJGMQOQSA-N

Compound name

4-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 348.04562 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]+	349.052896	181.1
[M+Na]+	371.034838	190.8
[M-H]-	347.038344	192.6
[M+NH4]+	366.079443	197.5
[M+K]+	387.008778	186.1
[M+H-H2O]+	331.042880	176.0
[M+HCOO]-	393.043821	198.2
[M+CH3COO]-	407.059471	193.2
[M+Na-2H]-	369.020286	179.2
[M]+	348.04507142	184.9
[M]-	348.04616858	184.9

Literature stripe

literature stripe

Patent stripe

patents stripe