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

1930
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 108.8
[M+Na]+ 91.015433 119.4
[M-H]- 67.018939 109.2
[M+NH4]+ 86.060038 130.9
[M+K]+ 106.98937 118.7
[M+H-H2O]+ 51.023475 99.3
[M+HCOO]- 113.02442 127.3
[M+CH3COO]- 127.04007 171.7
[M+Na-2H]- 89.000881 115.4
[M]+ 68.025666 103.8
[M]- 68.026764 103.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.