CID 9942115

16005-17-7

Structural Information

Molecular Formula

C₂H₂O₂

SMILES

C(#CO)O

InChI

InChI=1S/C2H2O2/c3-1-2-4/h3-4H

InChIKey

ZUQAPLKKNAQJAU-UHFFFAOYSA-N

Compound name

ethyne-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8242
Patents: 58.005478 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]+	59.012754	106.1
[M+Na]+	80.994696	116.5
[M-H]-	56.998202	104.2
[M+NH4]+	76.039301	127.3
[M+K]+	96.968636	115.4
[M+H-H2O]+	41.002738	97.0
[M+HCOO]-	103.003679	123.4
[M+CH3COO]-	117.019329	163.2
[M+Na-2H]-	78.980144	113.7
[M]+	58.00492942	99.5
[M]-	58.00602658	99.5

Literature stripe

literature stripe

Patent stripe

patents stripe