CID 91332932

2-(pyrrolidin-1-yl)propane-1,3-diol

Structural Information

Molecular Formula

C₇H₁₅NO₂

SMILES

C1CCN(C1)C(CO)CO

InChI

InChI=1S/C7H15NO2/c9-5-7(6-10)8-3-1-2-4-8/h7,9-10H,1-6H2

InChIKey

DFFIMWGZWCJZEK-UHFFFAOYSA-N

Compound name

2-pyrrolidin-1-ylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 145.11028 Da
Monoisotopic Mass: -0.6
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]+	146.117556	133.7
[M+Na]+	168.099498	138.5
[M-H]-	144.103004	132.4
[M+NH4]+	163.144103	153.8
[M+K]+	184.073438	137.4
[M+H-H2O]+	128.107540	127.8
[M+HCOO]-	190.108481	151.8
[M+CH3COO]-	204.124131	168.4
[M+Na-2H]-	166.084946	136.2
[M]+	145.10973142	129.6
[M]-	145.11082858	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe