CID 490051

Ethyl 6-iodo-2-methyl-4-oxo-3h-quinoline-3-carboxylate

Structural Information

Molecular Formula
C13H12INO3
SMILES
CCOC(=O)C1C(=NC2=C(C1=O)C=C(C=C2)I)C
InChI
InChI=1S/C13H12INO3/c1-3-18-13(17)11-7(2)15-10-5-4-8(14)6-9(10)12(11)16/h4-6,11H,3H2,1-2H3
InChIKey
VBNUULCFDKGDRL-UHFFFAOYSA-N
Compound name
ethyl 6-iodo-2-methyl-4-oxo-3H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.98618 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.99346 157.7
[M+Na]+ 379.97540 160.1
[M-H]- 355.97890 154.1
[M+NH4]+ 375.02000 170.3
[M+K]+ 395.94934 163.2
[M+H-H2O]+ 339.98344 147.2
[M+HCOO]- 401.98438 172.8
[M+CH3COO]- 416.00003 203.6
[M+Na-2H]- 377.96085 150.2
[M]+ 356.98563 157.9
[M]- 356.98673 157.9
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.