CID 13908233

Schembl11509432

Structural Information

Molecular Formula

C₆H₁₄N₂O₂

SMILES

C(CN)CNCCC(=O)O

InChI

InChI=1S/C6H14N2O2/c7-3-1-4-8-5-2-6(9)10/h8H,1-5,7H2,(H,9,10)

InChIKey

DCZHZRHYJMLWCD-UHFFFAOYSA-N

Compound name

3-(3-aminopropylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 146.10553 Da
Monoisotopic Mass: -3.6
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]+	147.112806	132.4
[M+Na]+	169.094748	137.4
[M-H]-	145.098254	130.5
[M+NH4]+	164.139353	152.0
[M+K]+	185.068688	136.5
[M+H-H2O]+	129.102790	126.9
[M+HCOO]-	191.103731	155.7
[M+CH3COO]-	205.119381	177.6
[M+Na-2H]-	167.080196	136.9
[M]+	146.10498142	130.5
[M]-	146.10607858	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe