CID 3018200

Einecs 275-747-0

Structural Information

Molecular Formula

C₉H₂₀O₃

SMILES

CCCCC(CC)COC(O)O

InChI

InChI=1S/C9H20O3/c1-3-5-6-8(4-2)7-12-9(10)11/h8-11H,3-7H2,1-2H3

InChIKey

ZWXXPZAAJBREPE-UHFFFAOYSA-N

Compound name

2-ethylhexoxymethanediol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 176.14125 Da
Monoisotopic Mass: 2.5
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]+	177.148526	144.0
[M+Na]+	199.130468	148.6
[M-H]-	175.133974	141.0
[M+NH4]+	194.175073	162.8
[M+K]+	215.104408	148.1
[M+H-H2O]+	159.138510	139.1
[M+HCOO]-	221.139451	162.5
[M+CH3COO]-	235.155101	178.6
[M+Na-2H]-	197.115916	145.8
[M]+	176.14070142	145.6
[M]-	176.14179858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe