CID 21252455

Schembl987497

Structural Information

Molecular Formula

C₁₀H₂₂O

SMILES

CCCCC(CC)COCC

InChI

InChI=1S/C10H22O/c1-4-7-8-10(5-2)9-11-6-3/h10H,4-9H2,1-3H3

InChIKey

GUWMIMDSGCRWSR-UHFFFAOYSA-N

Compound name

3-(ethoxymethyl)heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 571
Patents: 158.16707 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]+	159.174346	140.8
[M+Na]+	181.156288	146.2
[M-H]-	157.159794	140.5
[M+NH4]+	176.200893	162.0
[M+K]+	197.130228	145.9
[M+H-H2O]+	141.164330	135.8
[M+HCOO]-	203.165271	162.6
[M+CH3COO]-	217.180921	182.3
[M+Na-2H]-	179.141736	144.5
[M]+	158.16652142	144.4
[M]-	158.16761858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe