CID 59766478

3-(tert-butoxy)heptane

Structural Information

Molecular Formula

C₁₁H₂₄O

SMILES

CCCCC(CC)OC(C)(C)C

InChI

InChI=1S/C11H24O/c1-6-8-9-10(7-2)12-11(3,4)5/h10H,6-9H2,1-5H3

InChIKey

HFTNUDYDBIEVRK-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxy]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 172.18271 Da
Monoisotopic Mass: 3.8
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]+	173.189986	144.9
[M+Na]+	195.171928	150.5
[M-H]-	171.175434	144.8
[M+NH4]+	190.216533	165.8
[M+K]+	211.145868	150.3
[M+H-H2O]+	155.179970	140.5
[M+HCOO]-	217.180911	164.8
[M+CH3COO]-	231.196561	184.9
[M+Na-2H]-	193.157376	148.8
[M]+	172.18216142	148.4
[M]-	172.18325858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe