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	128.5
[M+Na]+	165.05221	137.6
[M+NH4]+	160.09681	131.7
[M+K]+	181.02615	131.0
[M-H]-	141.05571	118.8
[M+Na-2H]-	163.03766	128.3
[M]+	142.06244	125.9
[M]-	142.06354	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe