CID 4277621

Methyl 4-hydroxy-4-methylpent-2-ynoate

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-7(2,9)5-4-6(8)10-3/h9H,1-3H3

InChIKey

JYWXWZYQRNCVPV-UHFFFAOYSA-N

Compound name

methyl 4-hydroxy-4-methylpent-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 142.06299 Da
Monoisotopic Mass: 0.4
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]+	143.070266	131.2
[M+Na]+	165.052208	140.6
[M-H]-	141.055714	130.2
[M+NH4]+	160.096813	150.2
[M+K]+	181.026148	139.9
[M+H-H2O]+	125.060250	121.6
[M+HCOO]-	187.061191	146.5
[M+CH3COO]-	201.076841	179.3
[M+Na-2H]-	163.037656	136.0
[M]+	142.06244142	127.3
[M]-	142.06353858	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe