CID 309266

3,3-dimethyl-1-pentyne

Structural Information

Molecular Formula

C₇H₁₂

SMILES

CCC(C)(C)C#C

InChI

InChI=1S/C7H12/c1-5-7(3,4)6-2/h1H,6H2,2-4H3

InChIKey

KQIIKSQUHGGYCU-UHFFFAOYSA-N

Compound name

3,3-dimethylpent-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 96.0939 Da
Monoisotopic Mass: 2.8
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]+	97.101176	119.8
[M+Na]+	119.08312	130.9
[M+NH4]+	114.12772	125.2
[M+K]+	135.05706	122.5
[M-H]-	95.086624	112.1
[M+Na-2H]-	117.06857	122.3
[M]+	96.093351	118.5
[M]-	96.094449	118.5

Literature stripe

literature stripe

Patent stripe

patents stripe