CID 135434637

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

Structural Information

Molecular Formula
C17H13ClN4O5S
SMILES
C1=CC(=CC(=C1)Cl)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13ClN4O5S/c18-9-3-1-2-8(4-9)5-19-17(27)20-11-7-28-6-10(11)14-21-12(16(25)26)13(23)15(24)22-14/h1-4,6-7,23H,5H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
TVBZNFDOOGKMLJ-UHFFFAOYSA-N
Compound name
2-[4-[(3-chlorophenyl)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

420.0295 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03678 190.3
[M+Na]+ 443.01872 198.1
[M-H]- 419.02222 195.2
[M+NH4]+ 438.06332 198.2
[M+K]+ 458.99266 191.1
[M+H-H2O]+ 403.02676 182.9
[M+HCOO]- 465.02770 200.7
[M+CH3COO]- 479.04335 218.3
[M+Na-2H]- 441.00417 189.3
[M]+ 420.02895 193.1
[M]- 420.03005 193.1
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.