CID 10442

1,3-propanediol

Structural Information

Molecular Formula

C₃H₈O₂

SMILES

C(CO)CO

InChI

InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

InChIKey

YPFDHNVEDLHUCE-UHFFFAOYSA-N

Compound name

propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1124
References: 75416
Patents: 76.05243 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]+	77.059706	112.5
[M+Na]+	99.041648	120.2
[M-H]-	75.045154	110.5
[M+NH4]+	94.086253	135.5
[M+K]+	115.01559	119.8
[M+H-H2O]+	59.049690	109.0
[M+HCOO]-	121.05063	134.8
[M+CH3COO]-	135.06628	156.6
[M+Na-2H]-	97.027096	120.2
[M]+	76.051881	111.7
[M]-	76.052979	111.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.