CID 55299361

Mfcd35252213

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-7(2,10-3)5-4-6(8)9/h1-3H3,(H,8,9)

InChIKey

DYONNEQVYLLPBL-UHFFFAOYSA-N

Compound name

4-methoxy-4-methylpent-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 142.06299 Da
Monoisotopic Mass: 0.7
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]+	143.07027	130.9
[M+Na]+	165.05221	140.2
[M-H]-	141.05571	129.8
[M+NH4]+	160.09681	149.8
[M+K]+	181.02615	139.5
[M+H-H2O]+	125.06025	121.2
[M+HCOO]-	187.06119	146.2
[M+CH3COO]-	201.07684	179.9
[M+Na-2H]-	163.03766	135.7
[M]+	142.06244	127.0
[M]-	142.06354	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.