CID 135434633

2-(4-{[(benzo[b]thiophen-3-ylmethyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H14N4O5S2
SMILES
C1=CC=C2C(=C1)C(=CS2)CNC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H14N4O5S2/c24-15-14(18(26)27)22-16(23-17(15)25)11-7-29-8-12(11)21-19(28)20-5-9-6-30-13-4-2-1-3-10(9)13/h1-4,6-8,24H,5H2,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
JLPJGXQVSUBJJP-UHFFFAOYSA-N
Compound name
2-[4-(1-benzothiophen-3-ylmethylcarbamoylamino)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

442.04056 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04784 194.9
[M+Na]+ 465.02978 203.5
[M-H]- 441.03328 201.0
[M+NH4]+ 460.07438 204.4
[M+K]+ 481.00372 196.6
[M+H-H2O]+ 425.03782 189.3
[M+HCOO]- 487.03876 206.2
[M+CH3COO]- 501.05441 203.4
[M+Na-2H]- 463.01523 195.1
[M]+ 442.04001 199.1
[M]- 442.04111 199.1
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.