CID 81935654

Spiroxamine - aminodiol

Structural Information

Molecular Formula

C₈H₁₉NO₂

SMILES

CCCN(CC)CC(CO)O

InChI

InChI=1S/C8H19NO2/c1-3-5-9(4-2)6-8(11)7-10/h8,10-11H,3-7H2,1-2H3

InChIKey

NLFUPHFCUKBMDH-UHFFFAOYSA-N

Compound name

3-[ethyl(propyl)amino]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 7
Patents: 161.14159 Da
Monoisotopic Mass: 0.2
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	140.0
[M+Na]+	184.13081	144.6
[M-H]-	160.13431	138.5
[M+NH4]+	179.17541	159.8
[M+K]+	200.10475	144.7
[M+H-H2O]+	144.13885	134.8
[M+HCOO]-	206.13979	161.1
[M+CH3COO]-	220.15544	181.0
[M+Na-2H]-	182.11626	143.0
[M]+	161.14104	140.9
[M]-	161.14214	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe