CID 74154

5-oxa-2-heptyne-1,7-diol

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

C(COCC#CCO)O

InChI

InChI=1S/C6H10O3/c7-3-1-2-5-9-6-4-8/h7-8H,3-6H2

InChIKey

IYPXDXFMIFEISF-UHFFFAOYSA-N

Compound name

4-(2-hydroxyethoxy)but-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 130.06299 Da
Monoisotopic Mass: -1.2
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]+	131.070266	124.6
[M+Na]+	153.052208	133.6
[M-H]-	129.055714	122.0
[M+NH4]+	148.096813	143.3
[M+K]+	169.026148	132.0
[M+H-H2O]+	113.060250	114.6
[M+HCOO]-	175.061191	141.0
[M+CH3COO]-	189.076841	174.7
[M+Na-2H]-	151.037656	130.2
[M]+	130.06244142	120.5
[M]-	130.06353858	120.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe