CID 21529687

93805-15-3

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CC(=O)NC1=CC=CC(=C1)NCCC(=O)OC

InChI

InChI=1S/C12H16N2O3/c1-9(15)14-11-5-3-4-10(8-11)13-7-6-12(16)17-2/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)

InChIKey

FBZLVLHNZMZBDI-UHFFFAOYSA-N

Compound name

methyl 3-(3-acetamidoanilino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.11609 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]+	237.123366	153.5
[M+Na]+	259.105308	158.8
[M-H]-	235.108814	156.9
[M+NH4]+	254.149913	170.5
[M+K]+	275.079248	157.5
[M+H-H2O]+	219.113350	146.3
[M+HCOO]-	281.114291	178.2
[M+CH3COO]-	295.129941	196.2
[M+Na-2H]-	257.090756	157.4
[M]+	236.11554142	154.8
[M]-	236.11663858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe