CID 545858

83704-03-4

Structural Information

Molecular Formula

C₁₂H₂₆O

SMILES

CCCCC(CC)COC(C)(C)C

InChI

InChI=1S/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3

InChIKey

JATPQYIRMHQKTK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 186.19836 Da
Monoisotopic Mass: 4.6
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]+	187.205636	149.6
[M+Na]+	209.187578	154.7
[M-H]-	185.191084	149.3
[M+NH4]+	204.232183	170.0
[M+K]+	225.161518	154.3
[M+H-H2O]+	169.195620	145.0
[M+HCOO]-	231.196561	169.2
[M+CH3COO]-	245.212211	187.9
[M+Na-2H]-	207.173026	152.9
[M]+	186.19781142	153.5
[M]-	186.19890858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe