CID 6556

Isopentane

Structural Information

Molecular Formula

C₅H₁₂

SMILES

CCC(C)C

InChI

InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

InChIKey

QWTDNUCVQCZILF-UHFFFAOYSA-N

Compound name

2-methylbutane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1033
References: 313797
Patents: 72.0939 Da
Monoisotopic Mass: 2.6
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	113.8
[M+Na]+	95.083118	121.3
[M-H]-	71.086624	114.6
[M+NH4]+	90.127723	138.6
[M+K]+	111.05706	122.1
[M+H-H2O]+	55.091160	110.2
[M+HCOO]-	117.09210	137.0
[M+CH3COO]-	131.10775	165.2
[M+Na-2H]-	93.068566	120.5
[M]+	72.093351	114.1
[M]-	72.094449	114.1

Literature stripe

literature stripe

Patent stripe

patents stripe