CID 85763

Pentane-1,2,5-triol

Structural Information

Molecular Formula

C₅H₁₂O₃

SMILES

C(CC(CO)O)CO

InChI

InChI=1S/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2

InChIKey

WEAYWASEBDOLRG-UHFFFAOYSA-N

Compound name

pentane-1,2,5-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 9112
Patents: 120.07864 Da
Monoisotopic Mass: -1.0
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	125.9
[M+Na]+	143.067858	132.0
[M-H]-	119.071364	122.1
[M+NH4]+	138.112463	146.3
[M+K]+	159.041798	131.1
[M+H-H2O]+	103.075900	121.9
[M+HCOO]-	165.076841	145.2
[M+CH3COO]-	179.092491	163.0
[M+Na-2H]-	141.053306	130.5
[M]+	120.07809142	124.7
[M]-	120.07918858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe