CID 25117631

Schembl3633228

Structural Information

Molecular Formula

C₁₂H₁₃NO₆

SMILES

COC(=O)C1=C(C=C(C=C1)NC(=O)CCC(=O)O)O

InChI

InChI=1S/C12H13NO6/c1-19-12(18)8-3-2-7(6-9(8)14)13-10(15)4-5-11(16)17/h2-3,6,14H,4-5H2,1H3,(H,13,15)(H,16,17)

InChIKey

FSZLQNXVRIWWEH-UHFFFAOYSA-N

Compound name

4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 267.07428 Da
Monoisotopic Mass: 1.4
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]+	268.081556	156.3
[M+Na]+	290.063498	162.1
[M-H]-	266.067004	157.3
[M+NH4]+	285.108103	170.8
[M+K]+	306.037438	161.0
[M+H-H2O]+	250.071540	149.8
[M+HCOO]-	312.072481	176.7
[M+CH3COO]-	326.088131	194.4
[M+Na-2H]-	288.048946	157.3
[M]+	267.07373142	158.0
[M]-	267.07482858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe