CID 8109

3-ethoxy-1-propanol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CCOCCCO

InChI

InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3

InChIKey

XHMWPVBQGARKQM-UHFFFAOYSA-N

Compound name

3-ethoxypropan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 9966
Patents: 104.08373 Da
Monoisotopic Mass: 0.1
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]+	105.09101	120.9
[M+Na]+	127.07295	128.1
[M-H]-	103.07645	119.9
[M+NH4]+	122.11755	143.5
[M+K]+	143.04689	128.2
[M+H-H2O]+	87.080990	116.8
[M+HCOO]-	149.08193	144.0
[M+CH3COO]-	163.09758	165.4
[M+Na-2H]-	125.05840	128.0
[M]+	104.08318	122.8
[M]-	104.08428	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe