CID 12246594

Ethyl 2,4-dioxo-4-(pyridin-3-yl)butanoate hydrochloride

Structural Information

Molecular Formula
C11H11NO4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C11H11NO4/c1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h3-5,7H,2,6H2,1H3
InChIKey
ZADSMLIXHMTDJK-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

221.0688 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 146.2
[M+Na]+ 244.05802 152.7
[M-H]- 220.06152 148.2
[M+NH4]+ 239.10262 162.6
[M+K]+ 260.03196 152.0
[M+H-H2O]+ 204.06606 139.0
[M+HCOO]- 266.06700 167.3
[M+CH3COO]- 280.08265 187.4
[M+Na-2H]- 242.04347 149.9
[M]+ 221.06825 149.0
[M]- 221.06935 149.0
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