CID 54558

Brn 4701200

Structural Information

Molecular Formula
C12H11N3O4
SMILES
C1=CC(=CC=C1CC2=C(N=C(NC2=O)N)O)C(=O)O
InChI
InChI=1S/C12H11N3O4/c13-12-14-9(16)8(10(17)15-12)5-6-1-3-7(4-2-6)11(18)19/h1-4H,5H2,(H,18,19)(H4,13,14,15,16,17)
InChIKey
WUQWKRUMGKYJAY-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.07495 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 157.2
[M+Na]+ 284.06417 169.1
[M+NH4]+ 279.10877 161.7
[M+K]+ 300.03811 165.6
[M-H]- 260.06767 157.7
[M+Na-2H]- 282.04962 162.5
[M]+ 261.07440 158.6
[M]- 261.07550 158.6
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.