CID 111999

1-pentanol, 2-(isopentyloxy)-4-methyl-

Structural Information

Molecular Formula

C₁₁H₂₄O₂

SMILES

CC(C)CCOC(CC(C)C)CO

InChI

InChI=1S/C11H24O2/c1-9(2)5-6-13-11(8-12)7-10(3)4/h9-12H,5-8H2,1-4H3

InChIKey

GDFYQZHRZFIDNT-UHFFFAOYSA-N

Compound name

4-methyl-2-(3-methylbutoxy)pentan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.17763 Da
Monoisotopic Mass: 2.8
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	149.9
[M+Na]+	211.166848	154.0
[M-H]-	187.170354	148.1
[M+NH4]+	206.211453	169.0
[M+K]+	227.140788	153.9
[M+H-H2O]+	171.174890	144.8
[M+HCOO]-	233.175831	168.0
[M+CH3COO]-	247.191481	186.1
[M+Na-2H]-	209.152296	149.9
[M]+	188.17708142	152.1
[M]-	188.17817858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe