CID 529229

3,3-bis(hydroxymethyl)oxetane

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

C1C(CO1)(CO)CO

InChI

InChI=1S/C5H10O3/c6-1-5(2-7)3-8-4-5/h6-7H,1-4H2

InChIKey

QSGREIXRTDCBHO-UHFFFAOYSA-N

Compound name

[3-(hydroxymethyl)oxetan-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 638
Patents: 118.062996 Da
Monoisotopic Mass: -1.4
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]+	119.070272	119.4
[M+Na]+	141.052214	125.1
[M-H]-	117.055720	121.2
[M+NH4]+	136.096819	134.7
[M+K]+	157.026154	128.7
[M+H-H2O]+	101.060256	111.2
[M+HCOO]-	163.061197	138.6
[M+CH3COO]-	177.076847	166.2
[M+Na-2H]-	139.037662	128.1
[M]+	118.06244742	127.6
[M]-	118.06354458	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe