CID 86217377

Oxybutynin al

Structural Information

Molecular Formula
C5H2O2
SMILES
C(=O)C#CC#CO
InChI
InChI=1S/C5H2O2/c6-4-2-1-3-5-7/h4,7H
InChIKey
HKRQYGNUINCFGR-UHFFFAOYSA-N
Compound name
5-hydroxypenta-2,4-diynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1101
References

0
Patents

94.00548 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.012756 131.7
[M+Na]+ 116.99470 142.3
[M-H]- 92.998204 132.3
[M+NH4]+ 112.03930 146.8
[M+K]+ 132.96864 139.7
[M+H-H2O]+ 77.002740 119.3
[M+HCOO]- 139.00368 141.9
[M+CH3COO]- 153.01933 194.6
[M+Na-2H]- 114.98015 135.3
[M]+ 94.004931 123.6
[M]- 94.006029 123.6
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

No patent data available for this compound.