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

643
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

literature stripe

Patent stripe

patents stripe