CID 11412

3,4-dimethylhexane

Structural Information

Molecular Formula

C₈H₁₈

SMILES

CCC(C)C(C)CC

InChI

InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3

InChIKey

RNTWWGNZUXGTAX-UHFFFAOYSA-N

Compound name

3,4-dimethylhexane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 5838
Patents: 114.140854 Da
Monoisotopic Mass: 4.0
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]+	115.14813	127.5
[M+Na]+	137.13007	138.1
[M+NH4]+	132.17468	136.5
[M+K]+	153.10401	132.3
[M-H]-	113.13358	127.9
[M+Na-2H]-	135.11552	131.6
[M]+	114.14031	129.0
[M]-	114.14140	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe