CID 135434461

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

Structural Information

Molecular Formula
C18H15ClN4O5S
SMILES
C1=CC=C(C(=C1)CCNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C18H15ClN4O5S/c19-10-4-2-1-3-9(10)5-7-20-18(28)21-11-6-8-29-14(11)15-22-12(17(26)27)13(24)16(25)23-15/h1-4,6,8,24H,5,7H2,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
ZPAHQTLTKHUKBZ-UHFFFAOYSA-N
Compound name
2-[3-[2-(2-chlorophenyl)ethylcarbamoylamino]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

434.04517 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.05245 194.3
[M+Na]+ 457.03439 201.6
[M-H]- 433.03789 199.0
[M+NH4]+ 452.07899 201.7
[M+K]+ 473.00833 194.5
[M+H-H2O]+ 417.04243 186.7
[M+HCOO]- 479.04337 204.5
[M+CH3COO]- 493.05902 221.2
[M+Na-2H]- 455.01984 192.9
[M]+ 434.04462 197.5
[M]- 434.04572 197.5
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.