CID 135434395

2-(3-benzyloxy-2-nitro-phenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N3O7
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2[N+](=O)[O-])C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H13N3O7/c22-15-13(18(24)25)19-16(20-17(15)23)11-7-4-8-12(14(11)21(26)27)28-9-10-5-2-1-3-6-10/h1-8,22H,9H2,(H,24,25)(H,19,20,23)
InChIKey
QVKULLHRVTYETF-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(2-nitro-3-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.07535 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08263 182.8
[M+Na]+ 406.06457 188.7
[M-H]- 382.06807 187.0
[M+NH4]+ 401.10917 187.8
[M+K]+ 422.03851 179.8
[M+H-H2O]+ 366.07261 176.6
[M+HCOO]- 428.07355 200.7
[M+CH3COO]- 442.08920 205.6
[M+Na-2H]- 404.05002 187.9
[M]+ 383.07480 181.3
[M]- 383.07590 181.3
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.