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: 327
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	133.5
[M+Na]+	170.11515	140.9
[M+NH4]+	165.15975	140.0
[M+K]+	186.08909	136.8
[M-H]-	146.11865	131.8
[M+Na-2H]-	168.10060	135.1
[M]+	147.12538	133.6
[M]-	147.12648	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe