CID 22833317

Dsstox_cid_7837

Structural Information

Molecular Formula

C₉H₂₀O₄

SMILES

CCC(O)OCC(C)OC(CC)O

InChI

InChI=1S/C9H20O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7-11H,4-6H2,1-3H3

InChIKey

SNAJJYBUNRAGEF-UHFFFAOYSA-N

Compound name

1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 192.13615 Da
Monoisotopic Mass: 1.1
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]+	193.143426	146.8
[M+Na]+	215.125368	151.1
[M-H]-	191.128874	143.8
[M+NH4]+	210.169973	164.8
[M+K]+	231.099308	151.6
[M+H-H2O]+	175.133410	141.8
[M+HCOO]-	237.134351	164.5
[M+CH3COO]-	251.150001	181.5
[M+Na-2H]-	213.110816	147.3
[M]+	192.13560142	149.2
[M]-	192.13669858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe