CID 135434700

5,6-dihydroxy-2-(4-{[(2-methylthiophenyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H14N4O5S2
SMILES
CSC1=CC=CC=C1NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H14N4O5S2/c1-27-11-5-3-2-4-9(11)18-17(26)19-10-7-28-6-8(10)14-20-12(16(24)25)13(22)15(23)21-14/h2-7,22H,1H3,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKey
GRVKLJLHLAWAFC-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(2-methylsulfanylphenyl)carbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.04056 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.04784 190.0
[M+Na]+ 441.02978 197.0
[M-H]- 417.03328 194.0
[M+NH4]+ 436.07438 197.3
[M+K]+ 457.00372 189.5
[M+H-H2O]+ 401.03782 182.5
[M+HCOO]- 463.03876 199.4
[M+CH3COO]- 477.05441 218.8
[M+Na-2H]- 439.01523 188.9
[M]+ 418.04001 191.5
[M]- 418.04111 191.5
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.