CID 135434274

2-[2-({[(2-aminophenyl)methyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H17N5O5
SMILES
C1=CC=C(C(=C1)CNC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)N
InChI
InChI=1S/C19H17N5O5/c20-12-7-3-1-5-10(12)9-21-19(29)22-13-8-4-2-6-11(13)16-23-14(18(27)28)15(25)17(26)24-16/h1-8,25H,9,20H2,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKey
CFWDIIRCVNBRAU-UHFFFAOYSA-N
Compound name
2-[2-[(2-aminophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.12296 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13024 190.3
[M+Na]+ 418.11218 195.9
[M-H]- 394.11568 194.2
[M+NH4]+ 413.15678 195.0
[M+K]+ 434.08612 190.6
[M+H-H2O]+ 378.12022 179.7
[M+HCOO]- 440.12116 208.9
[M+CH3COO]- 454.13681 223.2
[M+Na-2H]- 416.09763 192.3
[M]+ 395.12241 186.7
[M]- 395.12351 186.7
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.