CID 135434638

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

Structural Information

Molecular Formula
C17H12ClFN4O5S
SMILES
C1=CC(=C(C=C1Cl)F)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H12ClFN4O5S/c18-8-2-1-7(10(19)3-8)4-20-17(28)21-11-6-29-5-9(11)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
YDSRTZLPJGHOGF-UHFFFAOYSA-N
Compound name
2-[4-[(4-chloro-2-fluorophenyl)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

438.0201 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.02738 192.4
[M+Na]+ 461.00932 201.0
[M-H]- 437.01282 196.2
[M+NH4]+ 456.05392 199.8
[M+K]+ 476.98326 193.6
[M+H-H2O]+ 421.01736 184.3
[M+HCOO]- 483.01830 201.8
[M+CH3COO]- 497.03395 222.2
[M+Na-2H]- 458.99477 190.3
[M]+ 438.01955 194.8
[M]- 438.02065 194.8
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.