CID 135434407

5,6-dihydroxy-2-(3-{[(5-methyl-2-nitrophenyl)methoxy]carbonylamino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H14N4O8S
SMILES
CC1=CC(=C(C=C1)[N+](=O)[O-])COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14N4O8S/c1-8-2-3-11(22(28)29)9(6-8)7-30-18(27)19-10-4-5-31-14(10)15-20-12(17(25)26)13(23)16(24)21-15/h2-6,23H,7H2,1H3,(H,19,27)(H,25,26)(H,20,21,24)
InChIKey
FGVBIXALMAFOJF-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(5-methyl-2-nitrophenyl)methoxycarbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.05322 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06050 194.9
[M+Na]+ 469.04244 199.4
[M-H]- 445.04594 199.6
[M+NH4]+ 464.08704 199.5
[M+K]+ 485.01638 190.7
[M+H-H2O]+ 429.05048 190.3
[M+HCOO]- 491.05142 209.0
[M+CH3COO]- 505.06707 216.4
[M+Na-2H]- 467.02789 196.2
[M]+ 446.05267 195.4
[M]- 446.05377 195.4
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.