CID 9604794

5-[(3,5-dinitro-phenyl)-hydrazonomethyl]-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H16N6O9
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=N/NC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])CO)O
InChI
InChI=1S/C16H16N6O9/c23-7-13-12(24)4-14(31-13)20-6-8(15(25)18-16(20)26)5-17-19-9-1-10(21(27)28)3-11(2-9)22(29)30/h1-3,5-6,12-14,19,23-24H,4,7H2,(H,18,25,26)/b17-5+/t12-,13+,14+/m0/s1
InChIKey
JAQLQTXRTNEAMR-LRZQAHKMSA-N
Compound name
5-[(E)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.09787 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10515 191.8
[M+Na]+ 459.08709 194.0
[M-H]- 435.09059 197.9
[M+NH4]+ 454.13169 194.1
[M+K]+ 475.06103 182.9
[M+H-H2O]+ 419.09513 189.8
[M+HCOO]- 481.09607 211.7
[M+CH3COO]- 495.11172 215.1
[M+Na-2H]- 457.07254 199.6
[M]+ 436.09732 186.9
[M]- 436.09842 186.9
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.