CID 13670212

96804-38-5

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CN(C)N(CCC(=O)OC)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H18N2O3/c1-14(2)15(10-9-12(16)18-3)13(17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

InChIKey

ALVSZHYLILXMJL-UHFFFAOYSA-N

Compound name

methyl 3-[benzoyl(dimethylamino)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.13174 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]+	251.13902	158.5
[M+Na]+	273.12096	162.8
[M-H]-	249.12446	164.4
[M+NH4]+	268.16556	176.0
[M+K]+	289.09490	164.1
[M+H-H2O]+	233.12900	150.7
[M+HCOO]-	295.12994	183.9
[M+CH3COO]-	309.14559	204.9
[M+Na-2H]-	271.10641	161.2
[M]+	250.13119	162.4
[M]-	250.13229	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe