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

61
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

literature stripe

Patent stripe

patents stripe