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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.082226	156.9
[M+Na]+	284.064168	165.7
[M-H]-	260.067674	157.7
[M+NH4]+	279.108773	168.3
[M+K]+	300.038108	160.7
[M+H-H2O]+	244.072210	148.8
[M+HCOO]-	306.073151	175.2
[M+CH3COO]-	320.088801	191.6
[M+Na-2H]-	282.049616	160.0
[M]+	261.07440142	154.3
[M]-	261.07549858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe