CID 140213

3-ethyl-3-methylheptane

Structural Information

Molecular Formula

C₁₀H₂₂

SMILES

CCCCC(C)(CC)CC

InChI

InChI=1S/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H3

InChIKey

HSOMNBKXPGCNBH-UHFFFAOYSA-N

Compound name

3-ethyl-3-methylheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3849
Patents: 142.17215 Da
Monoisotopic Mass: 5.2
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]+	143.179426	136.6
[M+Na]+	165.161368	142.7
[M-H]-	141.164874	136.7
[M+NH4]+	160.205973	158.8
[M+K]+	181.135308	142.0
[M+H-H2O]+	125.169410	132.5
[M+HCOO]-	187.170351	157.6
[M+CH3COO]-	201.186001	179.9
[M+Na-2H]-	163.146816	142.3
[M]+	142.17160142	139.0
[M]-	142.17269858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe