CID 135434422

2-[3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H11Cl2N3O5S
SMILES
C1=CC(=C(C=C1Cl)Cl)CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H11Cl2N3O5S/c18-8-2-1-7(9(19)6-8)5-11(23)20-10-3-4-28-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-4,6,24H,5H2,(H,20,23)(H,26,27)(H,21,22,25)
InChIKey
HYZHSRCUSXRBDS-UHFFFAOYSA-N
Compound name
2-[3-[[2-(2,4-dichlorophenyl)acetyl]amino]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

438.97964 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.98692 190.7
[M+Na]+ 461.96886 200.3
[M-H]- 437.97236 195.5
[M+NH4]+ 457.01346 199.1
[M+K]+ 477.94280 192.8
[M+H-H2O]+ 421.97690 184.7
[M+HCOO]- 483.97784 195.3
[M+CH3COO]- 497.99349 218.7
[M+Na-2H]- 459.95431 187.7
[M]+ 438.97909 196.0
[M]- 438.98019 196.0
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.