CID 549992

1-heptanol, 2,4-diethyl-

Structural Information

Molecular Formula

C₁₁H₂₄O

SMILES

CCCC(CC)CC(CC)CO

InChI

InChI=1S/C11H24O/c1-4-7-10(5-2)8-11(6-3)9-12/h10-12H,4-9H2,1-3H3

InChIKey

MPSSVYBWYAOYHH-UHFFFAOYSA-N

Compound name

2,4-diethylheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 37
Patents: 172.18271 Da
Monoisotopic Mass: 4.0
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]+	173.189986	146.6
[M+Na]+	195.171928	150.9
[M-H]-	171.175434	144.8
[M+NH4]+	190.216533	166.5
[M+K]+	211.145868	149.9
[M+H-H2O]+	155.179970	141.7
[M+HCOO]-	217.180911	165.5
[M+CH3COO]-	231.196561	183.3
[M+Na-2H]-	193.157376	147.9
[M]+	172.18216142	148.0
[M]-	172.18325858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe