CID 11789162

4,4-dimethylpent-2-yn-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(C)(C)C#CCO

InChI

InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h8H,6H2,1-3H3

InChIKey

NLLANJRMYBRPDY-UHFFFAOYSA-N

Compound name

4,4-dimethylpent-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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]+	113.096086	125.9
[M+Na]+	135.078028	135.4
[M-H]-	111.081534	124.9
[M+NH4]+	130.122633	146.2
[M+K]+	151.051968	133.9
[M+H-H2O]+	95.086070	116.6
[M+HCOO]-	157.087011	141.5
[M+CH3COO]-	171.102661	176.5
[M+Na-2H]-	133.063476	131.9
[M]+	112.08826142	120.8
[M]-	112.08935858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe