CID 439778

4-hydroxybut-2-ynal

Structural Information

Molecular Formula
C4H4O2
SMILES
C(C#CC=O)O
InChI
InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2
InChIKey
QAPQYLWHUDXNHY-UHFFFAOYSA-N
Compound name
4-hydroxybut-2-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

84.021126 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.028402 112.6
[M+Na]+ 107.01034 123.1
[M-H]- 83.013850 111.7
[M+NH4]+ 102.05495 133.6
[M+K]+ 122.98428 121.7
[M+H-H2O]+ 67.018386 103.1
[M+HCOO]- 129.01933 130.9
[M+CH3COO]- 143.03498 169.0
[M+Na-2H]- 104.99579 119.8
[M]+ 84.020577 107.6
[M]- 84.021675 107.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe