CID 139799

Pentane-2,3,4-triol

Structural Information

Molecular Formula

C₅H₁₂O₃

SMILES

CC(C(C(C)O)O)O

InChI

InChI=1S/C5H12O3/c1-3(6)5(8)4(2)7/h3-8H,1-2H3

InChIKey

JJAIIULJXXEFLV-UHFFFAOYSA-N

Compound name

pentane-2,3,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1725
Patents: 120.07864 Da
Monoisotopic Mass: -0.9
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	126.4
[M+Na]+	143.067858	132.0
[M-H]-	119.071364	122.7
[M+NH4]+	138.112463	146.6
[M+K]+	159.041798	132.1
[M+H-H2O]+	103.075900	122.6
[M+HCOO]-	165.076841	143.7
[M+CH3COO]-	179.092491	164.9
[M+Na-2H]-	141.053306	128.4
[M]+	120.07809142	123.9
[M]-	120.07918858	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe