CID 14062

2,2-dimethylheptane

Structural Information

Molecular Formula

C₉H₂₀

SMILES

CCCCCC(C)(C)C

InChI

InChI=1S/C9H20/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3

InChIKey

PSABUFWDVWCFDP-UHFFFAOYSA-N

Compound name

2,2-dimethylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10324
Patents: 128.1565 Da
Monoisotopic Mass: 4.7
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]+	129.163776	132.1
[M+Na]+	151.145718	138.7
[M-H]-	127.149224	132.4
[M+NH4]+	146.190323	154.9
[M+K]+	167.119658	138.3
[M+H-H2O]+	111.153760	128.3
[M+HCOO]-	173.154701	153.5
[M+CH3COO]-	187.170351	176.2
[M+Na-2H]-	149.131166	138.4
[M]+	128.15595142	134.1
[M]-	128.15704858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe