CID 459324

81937-41-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

CC(=O)CC(=O)NC1=CC=CC=C1C(=O)OC

InChI

InChI=1S/C12H13NO4/c1-8(14)7-11(15)13-10-6-4-3-5-9(10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)

InChIKey

ZMRPSFSQZDTZLX-UHFFFAOYSA-N

Compound name

methyl 2-(3-oxobutanoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 235.08446 Da
Monoisotopic Mass: 1.5
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]+	236.091736	150.8
[M+Na]+	258.073678	157.0
[M-H]-	234.077184	154.5
[M+NH4]+	253.118283	168.0
[M+K]+	274.047618	156.2
[M+H-H2O]+	218.081720	144.2
[M+HCOO]-	280.082661	173.9
[M+CH3COO]-	294.098311	193.3
[M+Na-2H]-	256.059126	153.4
[M]+	235.08391142	153.0
[M]-	235.08500858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe