CID 116156

64011-43-4

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

CC(=O)CC#CO

InChI

InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h6H,3H2,1H3

InChIKey

QGBGTWZGIQMZIY-UHFFFAOYSA-N

Compound name

5-hydroxypent-4-yn-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 98.03678 Da
Monoisotopic Mass: 0.2
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]+	99.044056	117.5
[M+Na]+	121.02600	127.4
[M-H]-	97.029504	116.5
[M+NH4]+	116.07060	137.9
[M+K]+	136.99994	126.1
[M+H-H2O]+	81.034040	107.8
[M+HCOO]-	143.03498	134.6
[M+CH3COO]-	157.05063	173.0
[M+Na-2H]-	119.01145	122.9
[M]+	98.036231	112.3
[M]-	98.037329	112.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe