CID 8003

Pentane

Structural Information

Molecular Formula

C₅H₁₂

SMILES

CCCCC

InChI

InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

InChIKey

OFBQJSOFQDEBGM-UHFFFAOYSA-N

Compound name

pentane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2064
References: 148698
Patents: 72.0939 Da
Monoisotopic Mass: 3.4
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]+	73.101176	113.1
[M+Na]+	95.083118	125.0
[M+NH4]+	90.127723	122.8
[M+K]+	111.05706	118.3
[M-H]-	71.086624	114.0
[M+Na-2H]-	93.068566	118.8
[M]+	72.093351	115.0
[M]-	72.094449	115.0

Literature stripe

literature stripe

Patent stripe

patents stripe