CID 13859766

112780-04-8

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-3-6(8)4-5-7(9)10-2/h6,8H,3H2,1-2H3

InChIKey

GMESNUCOCRRYJV-UHFFFAOYSA-N

Compound name

methyl 4-hydroxyhex-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 142.06299 Da
Monoisotopic Mass: 0.8
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	129.3
[M+Na]+	165.05221	138.3
[M-H]-	141.05571	128.1
[M+NH4]+	160.09681	148.2
[M+K]+	181.02615	137.5
[M+H-H2O]+	125.06025	119.1
[M+HCOO]-	187.06119	145.2
[M+CH3COO]-	201.07684	179.8
[M+Na-2H]-	163.03766	132.6
[M]+	142.06244	125.3
[M]-	142.06354	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe