CID 5276870

2-(3-aminopropylamino)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

C1=CC=C(C(=C1)C(=O)O)NCCCN

InChI

InChI=1S/C10H14N2O2/c11-6-3-7-12-9-5-2-1-4-8(9)10(13)14/h1-2,4-5,12H,3,6-7,11H2,(H,13,14)

InChIKey

DAXJONLGIRNXHS-UHFFFAOYSA-N

Compound name

2-(3-aminopropylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 194.10553 Da
Monoisotopic Mass: -0.8
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]+	195.112806	142.4
[M+Na]+	217.094748	148.0
[M-H]-	193.098254	144.1
[M+NH4]+	212.139353	160.2
[M+K]+	233.068688	145.5
[M+H-H2O]+	177.102790	135.9
[M+HCOO]-	239.103731	166.1
[M+CH3COO]-	253.119381	186.3
[M+Na-2H]-	215.080196	147.1
[M]+	194.10498142	140.1
[M]-	194.10607858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.