CID 115084

4-oxo-4-(pyridin-3-yl)butanal

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC(=CN=C1)C(=O)CCC=O
InChI
InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2
InChIKey
CFONOJVUTZAMCB-UHFFFAOYSA-N
Compound name
4-oxo-4-pyridin-3-ylbutanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

63
Patents

163.06332 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.2
[M+Na]+ 186.05254 140.0
[M-H]- 162.05604 134.4
[M+NH4]+ 181.09714 151.4
[M+K]+ 202.02648 138.3
[M+H-H2O]+ 146.06058 125.6
[M+HCOO]- 208.06152 155.4
[M+CH3COO]- 222.07717 177.0
[M+Na-2H]- 184.03799 139.4
[M]+ 163.06277 133.5
[M]- 163.06387 133.5
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.