CID 135434208

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

Structural Information

Molecular Formula
C19H15N5O7
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NC(=O)NCC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O7/c25-15-14(18(27)28)22-16(23-17(15)26)12-6-1-2-7-13(12)21-19(29)20-9-10-4-3-5-11(8-10)24(30)31/h1-8,25H,9H2,(H,27,28)(H2,20,21,29)(H,22,23,26)
InChIKey
OCSZEECWYBSSNH-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(3-nitrophenyl)methylcarbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.09714 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10442 190.2
[M+Na]+ 448.08636 193.6
[M-H]- 424.08986 194.2
[M+NH4]+ 443.13096 192.7
[M+K]+ 464.06030 185.1
[M+H-H2O]+ 408.09440 183.5
[M+HCOO]- 470.09534 209.0
[M+CH3COO]- 484.11099 218.1
[M+Na-2H]- 446.07181 195.6
[M]+ 425.09659 186.2
[M]- 425.09769 186.2
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.