CID 22902543

Schembl8585287

Structural Information

Molecular Formula

C₈H₁₇NO₄

SMILES

C(CC(=O)O)CN(CCO)CCO

InChI

InChI=1S/C8H17NO4/c10-6-4-9(5-7-11)3-1-2-8(12)13/h10-11H,1-7H2,(H,12,13)

InChIKey

PRLFPCSUDDWZSY-UHFFFAOYSA-N

Compound name

4-[bis(2-hydroxyethyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 191.11575 Da
Monoisotopic Mass: -3.5
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]+	192.123026	144.0
[M+Na]+	214.104968	148.2
[M-H]-	190.108474	140.9
[M+NH4]+	209.149573	161.6
[M+K]+	230.078908	147.9
[M+H-H2O]+	174.113010	138.4
[M+HCOO]-	236.113951	164.2
[M+CH3COO]-	250.129601	181.8
[M+Na-2H]-	212.090416	146.5
[M]+	191.11520142	145.1
[M]-	191.11629858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe