CID 15567651

85301-56-0

Structural Information

Molecular Formula
C12H10ClN3O4
SMILES
C1=CC(=CC=C1CC2(C(=O)NC(=NC2=O)N)Cl)C(=O)O
InChI
InChI=1S/C12H10ClN3O4/c13-12(9(19)15-11(14)16-10(12)20)5-6-1-3-7(4-2-6)8(17)18/h1-4H,5H2,(H,17,18)(H3,14,15,16,19,20)
InChIKey
IJGKJHPBILGGSI-UHFFFAOYSA-N
Compound name
4-[(2-amino-5-chloro-4,6-dioxo-1H-pyrimidin-5-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.03598 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04326 161.0
[M+Na]+ 318.02520 170.2
[M-H]- 294.02870 162.6
[M+NH4]+ 313.06980 174.5
[M+K]+ 333.99914 164.7
[M+H-H2O]+ 278.03324 154.5
[M+HCOO]- 340.03418 173.8
[M+CH3COO]- 354.04983 196.9
[M+Na-2H]- 316.01065 163.8
[M]+ 295.03543 159.3
[M]- 295.03653 159.3
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.