CID 103700

3-ethyl-5-methylheptane

Structural Information

Molecular Formula

C₁₀H₂₂

SMILES

CCC(C)CC(CC)CC

InChI

InChI=1S/C10H22/c1-5-9(4)8-10(6-2)7-3/h9-10H,5-8H2,1-4H3

InChIKey

VXARVYMIZCGZGG-UHFFFAOYSA-N

Compound name

3-ethyl-5-methylheptane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 294
Patents: 142.17215 Da
Monoisotopic Mass: 5.1
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]+	143.17943	137.7
[M+Na]+	165.16137	142.8
[M-H]-	141.16487	137.5
[M+NH4]+	160.20597	159.6
[M+K]+	181.13531	142.6
[M+H-H2O]+	125.16941	133.0
[M+HCOO]-	187.17035	158.2
[M+CH3COO]-	201.18600	181.2
[M+Na-2H]-	163.14682	140.2
[M]+	142.17160	139.2
[M]-	142.17270	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe