CID 135435144

Chembl291907

Structural Information

Molecular Formula
C11H8IN3O3
SMILES
C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)I)C(=O)O
InChI
InChI=1S/C11H8IN3O3/c12-7-8(14-11(13)15-9(7)16)5-1-3-6(4-2-5)10(17)18/h1-4H,(H,17,18)(H3,13,14,15,16)
InChIKey
CFUXWDHAJRBQQP-UHFFFAOYSA-N
Compound name
4-(2-amino-5-iodo-6-oxo-1H-pyrimidin-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.96103 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.96831 165.0
[M+Na]+ 379.95025 167.2
[M-H]- 355.95375 160.0
[M+NH4]+ 374.99485 173.0
[M+K]+ 395.92419 168.3
[M+H-H2O]+ 339.95829 153.2
[M+HCOO]- 401.95923 179.6
[M+CH3COO]- 415.97488 199.2
[M+Na-2H]- 377.93570 156.5
[M]+ 356.96048 159.9
[M]- 356.96158 159.9
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.