CID 65945174

Methyl 2-hydroxyhex-5-ynoate

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

COC(=O)C(CCC#C)O

InChI

InChI=1S/C7H10O3/c1-3-4-5-6(8)7(9)10-2/h1,6,8H,4-5H2,2H3

InChIKey

TUAZJZAQCUHION-UHFFFAOYSA-N

Compound name

methyl 2-hydroxyhex-5-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	128.7
[M+Na]+	165.052208	137.5
[M-H]-	141.055714	127.4
[M+NH4]+	160.096813	147.4
[M+K]+	181.026148	136.7
[M+H-H2O]+	125.060250	118.4
[M+HCOO]-	187.061191	144.5
[M+CH3COO]-	201.076841	181.0
[M+Na-2H]-	163.037656	132.0
[M]+	142.06244142	124.8
[M]-	142.06353858	124.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe