CID 106999

2-hydroxymethyl-1,3-butanediol

Structural Information

Molecular Formula

C₅H₁₂O₃

SMILES

CC(C(CO)CO)O

InChI

InChI=1S/C5H12O3/c1-4(8)5(2-6)3-7/h4-8H,2-3H2,1H3

InChIKey

BTAREPMBYAAWOX-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)butane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 98
Patents: 120.07864 Da
Monoisotopic Mass: -1.1
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]+	121.085916	126.3
[M+Na]+	143.067858	132.2
[M-H]-	119.071364	122.6
[M+NH4]+	138.112463	146.6
[M+K]+	159.041798	131.7
[M+H-H2O]+	103.075900	122.4
[M+HCOO]-	165.076841	144.6
[M+CH3COO]-	179.092491	164.0
[M+Na-2H]-	141.053306	129.6
[M]+	120.07809142	124.4
[M]-	120.07918858	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe