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

1798
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

literature stripe

Patent stripe

patents stripe