CID 13512

3,3-dimethyl-1-butyne

Structural Information

Molecular Formula

C₆H₁₀

SMILES

CC(C)(C)C#C

InChI

InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3

InChIKey

PPWNCLVNXGCGAF-UHFFFAOYSA-N

Compound name

3,3-dimethylbut-1-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 12598
Patents: 82.07825 Da
Monoisotopic Mass: 2.2
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]+	83.085526	116.7
[M+Na]+	105.06747	126.8
[M-H]-	81.070974	117.1
[M+NH4]+	100.11207	138.6
[M+K]+	121.04141	125.9
[M+H-H2O]+	65.075510	107.5
[M+HCOO]-	127.07645	133.7
[M+CH3COO]-	141.09210	175.8
[M+Na-2H]-	103.05292	123.8
[M]+	82.077701	111.8
[M]-	82.078799	111.8

Literature stripe

literature stripe

Patent stripe

patents stripe