CID 8058

Hexane

Structural Information

Molecular Formula

C₆H₁₄

SMILES

CCCCCC

InChI

InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

InChIKey

VLKZOEOYAKHREP-UHFFFAOYSA-N

Compound name

hexane

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 9806
References: 422368
Patents: 86.10955 Da
Monoisotopic Mass: 3.9
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]+	87.116826	118.2
[M+Na]+	109.09877	125.5
[M-H]-	85.102274	118.6
[M+NH4]+	104.14337	142.4
[M+K]+	125.07271	125.6
[M+H-H2O]+	69.106810	114.3
[M+HCOO]-	131.10775	142.1
[M+CH3COO]-	145.12340	167.5
[M+Na-2H]-	107.08422	125.6
[M]+	86.109001	119.6
[M]-	86.110099	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe