CID 218727

41242-32-4

Structural Information

Molecular Formula

C₁₇H₁₅NO₄

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2NC(=O)CCC(=O)O

InChI

InChI=1S/C17H15NO4/c19-15(10-11-16(20)21)18-14-9-5-4-8-13(14)17(22)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)(H,20,21)

InChIKey

SYXRXDIUZFAGBI-UHFFFAOYSA-N

Compound name

4-(2-benzoylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 297.1001 Da
Monoisotopic Mass: 2.4
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]+	298.107376	167.7
[M+Na]+	320.089318	172.2
[M-H]-	296.092824	172.6
[M+NH4]+	315.133923	180.9
[M+K]+	336.063258	169.0
[M+H-H2O]+	280.097360	159.5
[M+HCOO]-	342.098301	188.9
[M+CH3COO]-	356.113951	202.5
[M+Na-2H]-	318.074766	169.8
[M]+	297.09955142	167.2
[M]-	297.10064858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe