CID 213079

25462-28-6

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCC(CC)C(CO)CO

InChI

InChI=1S/C8H18O2/c1-3-7(4-2)8(5-9)6-10/h7-10H,3-6H2,1-2H3

InChIKey

PMYMNKGSHYYMNT-UHFFFAOYSA-N

Compound name

2-pentan-3-ylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 146.13068 Da
Monoisotopic Mass: 1.5
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]+	147.137956	136.6
[M+Na]+	169.119898	141.7
[M-H]-	145.123404	133.8
[M+NH4]+	164.164503	156.7
[M+K]+	185.093838	140.9
[M+H-H2O]+	129.127940	132.2
[M+HCOO]-	191.128881	155.2
[M+CH3COO]-	205.144531	173.6
[M+Na-2H]-	167.105346	138.9
[M]+	146.13013142	136.3
[M]-	146.13122858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe