CID 3023970

94200-86-9

Structural Information

Molecular Formula

C₁₁H₂₄O

SMILES

CCCCC(CC)COC(C)C

InChI

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

InChIKey

GQQHEKOOHGFEED-UHFFFAOYSA-N

Compound name

3-(propan-2-yloxymethyl)heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 172.18271 Da
Monoisotopic Mass: 4.4
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]+	173.189986	145.8
[M+Na]+	195.171928	150.6
[M-H]-	171.175434	145.4
[M+NH4]+	190.216533	166.4
[M+K]+	211.145868	150.5
[M+H-H2O]+	155.179970	140.7
[M+HCOO]-	217.180911	166.2
[M+CH3COO]-	231.196561	186.1
[M+Na-2H]-	193.157376	147.7
[M]+	172.18216142	149.2
[M]-	172.18325858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe