CID 99037

3-propoxypropane-1,2-diol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CCCOCC(CO)O

InChI

InChI=1S/C6H14O3/c1-2-3-9-5-6(8)4-7/h6-8H,2-5H2,1H3

InChIKey

ZTKZJXGLCCVMLJ-UHFFFAOYSA-N

Compound name

3-propoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1424
Patents: 134.0943 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]+	135.10158	129.7
[M+Na]+	157.08352	135.8
[M-H]-	133.08702	127.1
[M+NH4]+	152.12812	150.2
[M+K]+	173.05746	135.6
[M+H-H2O]+	117.09156	125.3
[M+HCOO]-	179.09250	150.2
[M+CH3COO]-	193.10815	168.6
[M+Na-2H]-	155.06897	134.4
[M]+	134.09375	130.8
[M]-	134.09485	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe