CID 135434359

5,6-dihydroxy-2-[3-(phenoxycarbonylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N3O6
SMILES
C1=CC=C(C=C1)OC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H13N3O6/c22-14-13(17(24)25)20-15(21-16(14)23)10-5-4-6-11(9-10)19-18(26)27-12-7-2-1-3-8-12/h1-9,22H,(H,19,26)(H,24,25)(H,20,21,23)
InChIKey
SDSSFBYNIKCQHA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(phenoxycarbonylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.08044 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08772 181.2
[M+Na]+ 390.06966 187.9
[M-H]- 366.07316 185.3
[M+NH4]+ 385.11426 187.5
[M+K]+ 406.04360 183.2
[M+H-H2O]+ 350.07770 170.8
[M+HCOO]- 412.07864 198.8
[M+CH3COO]- 426.09429 210.2
[M+Na-2H]- 388.05511 184.2
[M]+ 367.07989 180.3
[M]- 367.08099 180.3
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.