CID 127154

Brn 5609020

Structural Information

Molecular Formula
C15H17N3O4
SMILES
CCC(C)OC1=CC=CC=C1NC2=NC=C(C(=O)N2)C(=O)O
InChI
InChI=1S/C15H17N3O4/c1-3-9(2)22-12-7-5-4-6-11(12)17-15-16-8-10(14(20)21)13(19)18-15/h4-9H,3H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKey
GPASXNHOXQCREW-UHFFFAOYSA-N
Compound name
2-(2-butan-2-yloxyanilino)-6-oxo-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
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 175.2
[M-H]- 302.114644 170.3
[M+NH4]+ 321.155743 178.8
[M+K]+ 342.085078 171.2
[M+H-H2O]+ 286.119180 159.4
[M+HCOO]- 348.120121 187.1
[M+CH3COO]- 362.135771 202.9
[M+Na-2H]- 324.096586 171.3
[M]+ 303.12137142 168.8
[M]- 303.12246858 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe