CID 550803

Octane, 3-methyl-6-methylene-

Structural Information

Molecular Formula

C₁₀H₂₀

SMILES

CCC(C)CCC(=C)CC

InChI

InChI=1S/C10H20/c1-5-9(3)7-8-10(4)6-2/h10H,3,5-8H2,1-2,4H3

InChIKey

HXTBXHKSQNOPQS-UHFFFAOYSA-N

Compound name

3-methyl-6-methylideneoctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 140.1565 Da
Monoisotopic Mass: 4.8
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]+	141.163776	135.9
[M+Na]+	163.145718	141.4
[M-H]-	139.149224	135.8
[M+NH4]+	158.190323	157.8
[M+K]+	179.119658	140.5
[M+H-H2O]+	123.153760	131.3
[M+HCOO]-	185.154701	156.6
[M+CH3COO]-	199.170351	180.3
[M+Na-2H]-	161.131166	138.5
[M]+	140.15595142	136.7
[M]-	140.15704858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe