CID 135434303

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

Structural Information

Molecular Formula
C19H15N3O8
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])COC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H15N3O8/c1-29-14-6-5-12(22(27)28)7-11(14)9-30-13-4-2-3-10(8-13)17-20-15(19(25)26)16(23)18(24)21-17/h2-8,23H,9H2,1H3,(H,25,26)(H,20,21,24)
InChIKey
IVTWTWSUTGVPIO-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.0859 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09318 190.1
[M+Na]+ 436.07512 195.9
[M-H]- 412.07862 194.4
[M+NH4]+ 431.11972 193.9
[M+K]+ 452.04906 187.8
[M+H-H2O]+ 396.08316 183.5
[M+HCOO]- 458.08410 207.7
[M+CH3COO]- 472.09975 212.2
[M+Na-2H]- 434.06057 194.3
[M]+ 413.08535 190.6
[M]- 413.08645 190.6
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.