CID 134919

Propanediol

Structural Information

Molecular Formula

C₃H₈O₂

SMILES

CCC(O)O

InChI

InChI=1S/C3H8O2/c1-2-3(4)5/h3-5H,2H2,1H3

InChIKey

ULWHHBHJGPPBCO-UHFFFAOYSA-N

Compound name

propane-1,1-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 45
References: 139434
Patents: 76.05243 Da
Monoisotopic Mass: -0.3
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	113.0
[M+Na]+	99.041648	120.4
[M-H]-	75.045154	111.0
[M+NH4]+	94.086253	135.9
[M+K]+	115.01559	120.5
[M+H-H2O]+	59.049690	109.6
[M+HCOO]-	121.05063	134.2
[M+CH3COO]-	135.06628	157.5
[M+Na-2H]-	97.027096	119.4
[M]+	76.051881	111.5
[M]-	76.052979	111.5

Literature stripe

literature stripe

Patent stripe

patents stripe