CID 135434401

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

Structural Information

Molecular Formula
C17H11ClN4O8S
SMILES
C1=CC(=C(C=C1Cl)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H11ClN4O8S/c18-8-1-2-10(22(28)29)7(5-8)6-30-17(27)19-9-3-4-31-13(9)14-20-11(16(25)26)12(23)15(24)21-14/h1-5,23H,6H2,(H,19,27)(H,25,26)(H,20,21,24)
InChIKey
GVSMMNPEIQHWJE-UHFFFAOYSA-N
Compound name
2-[3-[(5-chloro-2-nitrophenyl)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

465.99863 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.00591 195.5
[M+Na]+ 488.98785 200.7
[M-H]- 464.99135 200.3
[M+NH4]+ 484.03245 200.2
[M+K]+ 504.96179 191.4
[M+H-H2O]+ 448.99589 192.2
[M+HCOO]- 510.99683 205.6
[M+CH3COO]- 525.01248 216.9
[M+Na-2H]- 486.97330 197.0
[M]+ 465.99808 198.0
[M]- 465.99918 198.0
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.