CID 13134461

Methyl 2,2-dimethylpent-4-ynoate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC(C)(CC#C)C(=O)OC

InChI

InChI=1S/C8H12O2/c1-5-6-8(2,3)7(9)10-4/h1H,6H2,2-4H3

InChIKey

NRPMIZFGLVJJOU-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethylpent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 140.08372 Da
Monoisotopic Mass: 1.6
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]+	141.09100	128.9
[M+Na]+	163.07294	138.7
[M+NH4]+	158.11754	132.7
[M+K]+	179.04688	131.6
[M-H]-	139.07644	119.7
[M+Na-2H]-	161.05839	129.7
[M]+	140.08317	126.8
[M]-	140.08427	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe