CID 136827

4,4-dimethylheptane

Structural Information

Molecular Formula

C₉H₂₀

SMILES

CCCC(C)(C)CCC

InChI

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

InChIKey

WSOKFYJGNBQDPW-UHFFFAOYSA-N

Compound name

4,4-dimethylheptane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 958
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]+	129.16378	131.6
[M+Na]+	151.14572	142.4
[M+NH4]+	146.19032	140.4
[M+K]+	167.11966	135.9
[M-H]-	127.14922	131.7
[M+Na-2H]-	149.13117	136.0
[M]+	128.15595	133.2
[M]-	128.15705	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe