CID 5276872

Methyl 2-(3-aminopropylamino)benzoate

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

COC(=O)C1=CC=CC=C1NCCCN

InChI

InChI=1S/C11H16N2O2/c1-15-11(14)9-5-2-3-6-10(9)13-8-4-7-12/h2-3,5-6,13H,4,7-8,12H2,1H3

InChIKey

RDMALCHEXCHGHS-UHFFFAOYSA-N

Compound name

methyl 2-(3-aminopropylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 208.12119 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]+	209.128466	146.9
[M+Na]+	231.110408	152.6
[M-H]-	207.113914	149.9
[M+NH4]+	226.155013	165.0
[M+K]+	247.084348	150.7
[M+H-H2O]+	191.118450	140.0
[M+HCOO]-	253.119391	171.9
[M+CH3COO]-	267.135041	191.1
[M+Na-2H]-	229.095856	151.6
[M]+	208.12064142	146.8
[M]-	208.12173858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.