CID 12087100

Schembl111350

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CCCOC(CC)O

InChI

InChI=1S/C6H14O2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3

InChIKey

WFTFZCCPGNXIPK-UHFFFAOYSA-N

Compound name

1-propoxypropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8691
Patents: 118.09938 Da
Monoisotopic Mass: 1.3
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]+	119.106656	126.1
[M+Na]+	141.088598	132.6
[M-H]-	117.092104	125.0
[M+NH4]+	136.133203	148.1
[M+K]+	157.062538	132.9
[M+H-H2O]+	101.096640	121.8
[M+HCOO]-	163.097581	147.8
[M+CH3COO]-	177.113231	169.3
[M+Na-2H]-	139.074046	131.4
[M]+	118.09883142	127.7
[M]-	118.09992858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe