CID 135434611

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

Structural Information

Molecular Formula
C17H13ClN4O5S
SMILES
C1=CC=C(C(=C1)NC(=O)CNC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C17H13ClN4O5S/c18-8-3-1-2-4-9(8)20-11(23)7-19-10-5-6-28-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-6,19,24H,7H2,(H,20,23)(H,26,27)(H,21,22,25)
InChIKey
KKSAZMBSKDYKKZ-UHFFFAOYSA-N
Compound name
2-[3-[[2-(2-chloroanilino)-2-oxoethyl]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

420.0295 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03678 189.9
[M+Na]+ 443.01872 197.6
[M-H]- 419.02222 194.7
[M+NH4]+ 438.06332 197.7
[M+K]+ 458.99266 190.6
[M+H-H2O]+ 403.02676 182.4
[M+HCOO]- 465.02770 200.3
[M+CH3COO]- 479.04335 218.9
[M+Na-2H]- 441.00417 188.9
[M]+ 420.02895 192.8
[M]- 420.03005 192.8
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.