CID 130383

125162-81-4

Structural Information

Molecular Formula

C₇H₁₇NO₂

SMILES

C(CCN)CC(CO)CO

InChI

InChI=1S/C7H17NO2/c8-4-2-1-3-7(5-9)6-10/h7,9-10H,1-6,8H2

InChIKey

KUZCSLNRDJKKMK-UHFFFAOYSA-N

Compound name

2-(4-aminobutyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 335
Patents: 147.12593 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]+	148.13321	135.7
[M+Na]+	170.11515	140.5
[M-H]-	146.11865	132.3
[M+NH4]+	165.15975	155.1
[M+K]+	186.08909	139.1
[M+H-H2O]+	130.12319	130.7
[M+HCOO]-	192.12413	155.9
[M+CH3COO]-	206.13978	173.9
[M+Na-2H]-	168.10060	138.9
[M]+	147.12538	133.8
[M]-	147.12648	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe