CID 136786

4,4-dimethyl-2-pentyne

Structural Information

Molecular Formula

C₇H₁₂

SMILES

CC#CC(C)(C)C

InChI

InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3

InChIKey

FOALCTWKQSWRST-UHFFFAOYSA-N

Compound name

4,4-dimethylpent-2-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 426
Patents: 96.0939 Da
Monoisotopic Mass: 2.7
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	120.0
[M+Na]+	119.08312	131.1
[M+NH4]+	114.12772	125.3
[M+K]+	135.05706	122.7
[M-H]-	95.086624	112.2
[M+Na-2H]-	117.06857	122.4
[M]+	96.093351	118.6
[M]-	96.094449	118.6

Literature stripe

literature stripe

Patent stripe

patents stripe