CID 98029

1559-39-3

Structural Information

Molecular Formula

C₁₁H₂₄O₂

SMILES

CCCCC(CC)COCC(C)O

InChI

InChI=1S/C11H24O2/c1-4-6-7-11(5-2)9-13-8-10(3)12/h10-12H,4-9H2,1-3H3

InChIKey

BTIMJGKRHNTHIU-UHFFFAOYSA-N

Compound name

1-(2-ethylhexoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 854
Patents: 188.17763 Da
Monoisotopic Mass: 3.0
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]+	189.184906	149.7
[M+Na]+	211.166848	154.0
[M-H]-	187.170354	147.8
[M+NH4]+	206.211453	168.9
[M+K]+	227.140788	153.4
[M+H-H2O]+	171.174890	144.6
[M+HCOO]-	233.175831	168.9
[M+CH3COO]-	247.191481	185.2
[M+Na-2H]-	209.152296	151.0
[M]+	188.17708142	152.6
[M]-	188.17817858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe