CID 135434634

2-[4-({[(2,3-dichlorophenyl)methyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12Cl2N4O5S
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H12Cl2N4O5S/c18-9-3-1-2-7(11(9)19)4-20-17(28)21-10-6-29-5-8(10)14-22-12(16(26)27)13(24)15(25)23-14/h1-3,5-6,24H,4H2,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
DJHAIRPPBAQXJO-UHFFFAOYSA-N
Compound name
2-[4-[(2,3-dichlorophenyl)methylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.99054 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.99782 194.6
[M+Na]+ 476.97976 203.3
[M-H]- 452.98326 199.3
[M+NH4]+ 472.02436 202.1
[M+K]+ 492.95370 195.8
[M+H-H2O]+ 436.98780 188.3
[M+HCOO]- 498.98874 200.2
[M+CH3COO]- 513.00439 223.5
[M+Na-2H]- 474.96521 192.5
[M]+ 453.98999 199.2
[M]- 453.99109 199.2
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.