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 156.9
[M+Na]+ 284.06417 165.7
[M-H]- 260.06767 157.7
[M+NH4]+ 279.10877 168.3
[M+K]+ 300.03811 160.7
[M+H-H2O]+ 244.07221 148.8
[M+HCOO]- 306.07315 175.2
[M+CH3COO]- 320.08880 191.6
[M+Na-2H]- 282.04962 160.0
[M]+ 261.07440 154.3
[M]- 261.07550 154.3
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

patents stripe