CID 135434427

2-(3-{[(5-bromo-2-methoxyphenyl)methoxy]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H14BrN3O7S
SMILES
COC1=C(C=C(C=C1)Br)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14BrN3O7S/c1-28-11-3-2-9(19)6-8(11)7-29-18(27)20-10-4-5-30-14(10)15-21-12(17(25)26)13(23)16(24)22-15/h2-6,23H,7H2,1H3,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
SDLIVQVQZWBDCH-UHFFFAOYSA-N
Compound name
2-[3-[(5-bromo-2-methoxyphenyl)methoxycarbonylamino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.97357 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.98085 189.8
[M+Na]+ 517.96279 199.4
[M-H]- 493.96629 196.8
[M+NH4]+ 513.00739 198.1
[M+K]+ 533.93673 187.3
[M+H-H2O]+ 477.97083 187.5
[M+HCOO]- 539.97177 201.6
[M+CH3COO]- 553.98742 225.5
[M+Na-2H]- 515.94824 189.7
[M]+ 494.97302 212.4
[M]- 494.97412 212.4
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.