CID 103876

1-hexanol, trimethyl-, formate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)C(C)CC(C)COC=O

InChI

InChI=1S/C10H20O2/c1-8(2)10(4)5-9(3)6-12-7-11/h7-10H,5-6H2,1-4H3

InChIKey

MXGQOAGPWCOKJN-UHFFFAOYSA-N

Compound name

2,4,5-trimethylhexyl formate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 172.14633 Da
Monoisotopic Mass: 3.4
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]+	173.15361	142.5
[M+Na]+	195.13555	147.8
[M-H]-	171.13905	142.4
[M+NH4]+	190.18015	162.9
[M+K]+	211.10949	148.2
[M+H-H2O]+	155.14359	137.6
[M+HCOO]-	217.14453	162.7
[M+CH3COO]-	231.16018	184.9
[M+Na-2H]-	193.12100	143.8
[M]+	172.14578	145.6
[M]-	172.14688	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe