CID 3086090

Schembl23525632

Structural Information

Molecular Formula

C₁₀H₂₂O

SMILES

CCCC[C@@H](C(C)C)OCC

InChI

InChI=1S/C10H22O/c1-5-7-8-10(9(3)4)11-6-2/h9-10H,5-8H2,1-4H3/t10-/m0/s1

InChIKey

SHOABYXXWTXNAJ-JTQLQIEISA-N

Compound name

(3S)-3-ethoxy-2-methylheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 158.16707 Da
Monoisotopic Mass: 3.6
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]+	159.174346	141.1
[M+Na]+	181.156288	146.3
[M-H]-	157.159794	140.9
[M+NH4]+	176.200893	162.3
[M+K]+	197.130228	146.5
[M+H-H2O]+	141.164330	136.2
[M+HCOO]-	203.165271	161.9
[M+CH3COO]-	217.180921	183.1
[M+Na-2H]-	179.141736	143.6
[M]+	158.16652142	144.1
[M]-	158.16761858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe