CID 30829

Dibutanolamine

Structural Information

Molecular Formula

C₈H₁₉NO₂

SMILES

CCC(CNCC(CC)O)O

InChI

InChI=1S/C8H19NO2/c1-3-7(10)5-9-6-8(11)4-2/h7-11H,3-6H2,1-2H3

InChIKey

KQIXMZWXFFHRAQ-UHFFFAOYSA-N

Compound name

1-(2-hydroxybutylamino)butan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2686
Patents: 161.14159 Da
Monoisotopic Mass: 0.3
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]+	162.14887	140.6
[M+Na]+	184.13081	144.8
[M-H]-	160.13431	137.7
[M+NH4]+	179.17541	159.7
[M+K]+	200.10475	144.0
[M+H-H2O]+	144.13885	135.6
[M+HCOO]-	206.13979	160.2
[M+CH3COO]-	220.15544	178.5
[M+Na-2H]-	182.11626	143.0
[M]+	161.14104	139.5
[M]-	161.14214	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe