CID 10041

Neopentane

Structural Information

Molecular Formula

C₅H₁₂

SMILES

CC(C)(C)C

InChI

InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

InChIKey

CRSOQBOWXPBRES-UHFFFAOYSA-N

Compound name

2,2-dimethylpropane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 159
References: 84884
Patents: 72.0939 Da
Monoisotopic Mass: 2.5
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	113.0
[M+Na]+	95.083118	121.2
[M-H]-	71.086624	114.0
[M+NH4]+	90.127723	137.9
[M+K]+	111.05706	121.9
[M+H-H2O]+	55.091160	110.0
[M+HCOO]-	117.09210	135.7
[M+CH3COO]-	131.10775	164.7
[M+Na-2H]-	93.068566	121.5
[M]+	72.093351	113.5
[M]-	72.094449	113.5

Literature stripe

literature stripe

Patent stripe

patents stripe