CID 142966

But-3-ynal

Structural Information

Molecular Formula
C4H4O
SMILES
C#CCC=O
InChI
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
InChIKey
OGQNOIVDVXRWRE-UHFFFAOYSA-N
Compound name
but-3-ynal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

655
Patents

68.026215 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 69.033491 107.7
[M+Na]+ 91.015433 118.5
[M-H]- 67.018939 108.1
[M+NH4]+ 86.060038 129.8
[M+K]+ 106.98937 117.5
[M+H-H2O]+ 51.023475 98.1
[M+HCOO]- 113.02442 127.1
[M+CH3COO]- 127.04007 170.9
[M+Na-2H]- 89.000881 115.5
[M]+ 68.025666 103.3
[M]- 68.026764 103.3
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.