CID 16726851

Cis-pyrrolidine-3,4-diyldimethanol

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

C1[C@@H]([C@@H](CN1)CO)CO

InChI

InChI=1S/C6H13NO2/c8-3-5-1-7-2-6(5)4-9/h5-9H,1-4H2/t5-,6+

InChIKey

ZRERAZQFEFFXSJ-OLQVQODUSA-N

Compound name

[(3S,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 131.09464 Da
Monoisotopic Mass: -1.3
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]+	132.10192	129.0
[M+Na]+	154.08386	135.0
[M-H]-	130.08736	126.7
[M+NH4]+	149.12846	149.3
[M+K]+	170.05780	132.7
[M+H-H2O]+	114.09190	123.7
[M+HCOO]-	176.09284	146.8
[M+CH3COO]-	190.10849	163.1
[M+Na-2H]-	152.06931	132.1
[M]+	131.09409	123.6
[M]-	131.09519	123.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe