CID 1030

Propylene glycol

Structural Information

Molecular Formula

C₃H₈O₂

SMILES

CC(CO)O

InChI

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

InChIKey

DNIAPMSPPWPWGF-UHFFFAOYSA-N

Compound name

propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 2802
References: 267745
Patents: 76.05243 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]+	77.059706	111.9
[M+Na]+	99.041648	121.7
[M+NH4]+	94.086253	119.8
[M+K]+	115.01559	118.0
[M-H]-	75.045154	110.4
[M+Na-2H]-	97.027096	115.4
[M]+	76.051881	112.6
[M]-	76.052979	112.6

Literature stripe

literature stripe

Patent stripe

patents stripe