CID 483749

Chembl342295

Structural Information

Molecular Formula

C₁₅H₁₃NO₄

SMILES

C1=CC=C(C=C1)CN2C=CC=C2C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C15H13NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)

InChIKey

MPDGLRXQNTUOLY-UHFFFAOYSA-N

Compound name

4-(1-benzylpyrrol-2-yl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 271.08447 Da
Monoisotopic Mass: 1.9
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]+	272.09175	160.4
[M+Na]+	294.07369	166.6
[M-H]-	270.07719	164.5
[M+NH4]+	289.11829	175.6
[M+K]+	310.04763	163.7
[M+H-H2O]+	254.08173	152.8
[M+HCOO]-	316.08267	180.9
[M+CH3COO]-	330.09832	194.5
[M+Na-2H]-	292.05914	160.8
[M]+	271.08392	161.4
[M]-	271.08502	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe