CID 15018

3-butyn-2-one

Structural Information

Molecular Formula
C4H4O
SMILES
CC(=O)C#C
InChI
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
InChIKey
XRGPFNGLRSIPSA-UHFFFAOYSA-N
Compound name
but-3-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

1286
Patents

68.026215 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 69.033491 110.2
[M+Na]+ 91.015433 121.4
[M+NH4]+ 86.060038 115.3
[M+K]+ 106.98937 113.6
[M-H]- 67.018939 102.2
[M+Na-2H]- 89.000881 112.5
[M]+ 68.025666 108.6
[M]- 68.026764 108.6
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