CID 135434366

2-(3-{[(tert-butyl)amino]carbonylamino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H18N4O5
SMILES
CC(C)(C)NC(=O)NC1=CC=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C16H18N4O5/c1-16(2,3)20-15(25)17-9-6-4-5-8(7-9)12-18-10(14(23)24)11(21)13(22)19-12/h4-7,21H,1-3H3,(H,23,24)(H2,17,20,25)(H,18,19,22)
InChIKey
NUDGUCMMHXWXHC-UHFFFAOYSA-N
Compound name
2-[3-(tert-butylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.12772 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13500 179.9
[M+Na]+ 369.11694 186.2
[M-H]- 345.12044 181.0
[M+NH4]+ 364.16154 187.8
[M+K]+ 385.09088 182.4
[M+H-H2O]+ 329.12498 171.5
[M+HCOO]- 391.12592 196.3
[M+CH3COO]- 405.14157 210.8
[M+Na-2H]- 367.10239 182.7
[M]+ 346.12717 178.3
[M]- 346.12827 178.3
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

No patent data available for this compound.