CID 3007389

104941-01-7

Structural Information

Molecular Formula
C16H12ClNO4
SMILES
COC(=O)C1=CN(C(=O)C=C1)C(=C)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H12ClNO4/c1-10(15(20)11-3-6-13(17)7-4-11)18-9-12(16(21)22-2)5-8-14(18)19/h3-9H,1H2,2H3
InChIKey
QREJWGATSUCBEL-UHFFFAOYSA-N
Compound name
methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.04547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05275 165.0
[M+Na]+ 340.03469 174.3
[M-H]- 316.03819 171.0
[M+NH4]+ 335.07929 178.8
[M+K]+ 356.00863 169.7
[M+H-H2O]+ 300.04273 157.6
[M+HCOO]- 362.04367 181.6
[M+CH3COO]- 376.05932 204.9
[M+Na-2H]- 338.02014 166.3
[M]+ 317.04492 169.8
[M]- 317.04602 169.8
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.