CID 3062707

Brn 5602458

Structural Information

Molecular Formula
C15H17N3O4
SMILES
CCCCOC1=CC=CC=C1NC2=NC=C(C(=O)N2)C(=O)O
InChI
InChI=1S/C15H17N3O4/c1-2-3-8-22-12-7-5-4-6-11(12)17-15-16-9-10(14(20)21)13(19)18-15/h4-7,9H,2-3,8H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKey
JRNZIFCRRQMVAK-UHFFFAOYSA-N
Compound name
2-(2-butoxyanilino)-6-oxo-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

303.12192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.129196 168.5
[M+Na]+ 326.111138 175.4
[M-H]- 302.114644 170.1
[M+NH4]+ 321.155743 178.9
[M+K]+ 342.085078 170.8
[M+H-H2O]+ 286.119180 159.2
[M+HCOO]- 348.120121 188.0
[M+CH3COO]- 362.135771 201.9
[M+Na-2H]- 324.096586 172.4
[M]+ 303.12137142 169.3
[M]- 303.12246858 169.3
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