CID 135434453

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

Structural Information

Molecular Formula
C18H14Cl2N4O5S
SMILES
C1=CC(=C(C(=C1)Cl)CCNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C18H14Cl2N4O5S/c19-9-2-1-3-10(20)8(9)4-6-21-18(29)22-11-5-7-30-14(11)15-23-12(17(27)28)13(25)16(26)24-15/h1-3,5,7,25H,4,6H2,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKey
IWNXLAXMLDMFFT-UHFFFAOYSA-N
Compound name
2-[3-[2-(2,6-dichlorophenyl)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

468.0062 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.01348 198.6
[M+Na]+ 490.99542 206.8
[M-H]- 466.99892 203.2
[M+NH4]+ 486.04002 205.5
[M+K]+ 506.96936 199.2
[M+H-H2O]+ 451.00346 192.1
[M+HCOO]- 513.00440 203.8
[M+CH3COO]- 527.02005 226.3
[M+Na-2H]- 488.98087 196.1
[M]+ 468.00565 203.5
[M]- 468.00675 203.5
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.