CID 483754

Chembl358506

Structural Information

Molecular Formula

C₁₅H₁₂O₄S

SMILES

C1=CC=C(C=C1)CC2=CC=C(S2)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C15H12O4S/c16-12(9-13(17)15(18)19)14-7-6-11(20-14)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)

InChIKey

PHCFKAVFHIELCJ-UHFFFAOYSA-N

Compound name

4-(5-benzylthiophen-2-yl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 288.04562 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]+	289.05290	166.1
[M+Na]+	311.03484	172.5
[M-H]-	287.03834	171.7
[M+NH4]+	306.07944	182.7
[M+K]+	327.00878	168.9
[M+H-H2O]+	271.04288	159.7
[M+HCOO]-	333.04382	182.7
[M+CH3COO]-	347.05947	195.5
[M+Na-2H]-	309.02029	163.9
[M]+	288.04507	169.1
[M]-	288.04617	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe