CID 57591608

160875-66-1

Structural Information

Molecular Formula

C₁₂H₂₆O₂

SMILES

CCCCCC(CCC)COCCO

InChI

InChI=1S/C12H26O2/c1-3-5-6-8-12(7-4-2)11-14-10-9-13/h12-13H,3-11H2,1-2H3

InChIKey

UKALMWDUKSISLP-UHFFFAOYSA-N

Compound name

2-(2-propylheptoxy)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 202.19328 Da
Monoisotopic Mass: 3.6
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]+	203.20056	153.9
[M+Na]+	225.18250	157.9
[M-H]-	201.18600	151.7
[M+NH4]+	220.22710	172.5
[M+K]+	241.15644	156.6
[M+H-H2O]+	185.19054	148.4
[M+HCOO]-	247.19148	173.7
[M+CH3COO]-	261.20713	187.4
[M+Na-2H]-	223.16795	155.9
[M]+	202.19273	157.8
[M]-	202.19383	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe