CID 3033849

Pentamethylheptane

Structural Information

Molecular Formula

C₁₂H₂₆

SMILES

CCCCCC(C)(C)C(C)(C)C

InChI

InChI=1S/C12H26/c1-7-8-9-10-12(5,6)11(2,3)4/h7-10H2,1-6H3

InChIKey

UXQAEOWCSOPBLF-UHFFFAOYSA-N

Compound name

2,2,3,3-tetramethyloctane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1695
Patents: 170.20345 Da
Monoisotopic Mass: 5.8
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]+	171.210726	144.9
[M+Na]+	193.192668	150.8
[M-H]-	169.196174	145.1
[M+NH4]+	188.237273	166.2
[M+K]+	209.166608	150.0
[M+H-H2O]+	153.200710	141.2
[M+HCOO]-	215.201651	163.8
[M+CH3COO]-	229.217301	185.8
[M+Na-2H]-	191.178116	150.4
[M]+	170.20290142	147.6
[M]-	170.20399858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe