CID 61726036

1281685-24-2

Structural Information

Molecular Formula
C12H8INO3
SMILES
C1=CC(=CC=C1N2C=C(C=CC2=O)C(=O)O)I
InChI
InChI=1S/C12H8INO3/c13-9-2-4-10(5-3-9)14-7-8(12(16)17)1-6-11(14)15/h1-7H,(H,16,17)
InChIKey
FXIIVSDRKPQCIL-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-6-oxopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.9549 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.96218 156.4
[M+Na]+ 363.94412 158.7
[M-H]- 339.94762 153.9
[M+NH4]+ 358.98872 167.3
[M+K]+ 379.91806 160.9
[M+H-H2O]+ 323.95216 145.2
[M+HCOO]- 385.95310 173.1
[M+CH3COO]- 399.96875 196.0
[M+Na-2H]- 361.92957 149.4
[M]+ 340.95435 154.1
[M]- 340.95545 154.1
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.