CID 135434431

2-[3-[[2-(5-chlorobenzothiophen-3-yl)acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H12ClN3O5S2
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H12ClN3O5S2/c20-9-1-2-12-10(6-9)8(7-30-12)5-13(24)21-11-3-4-29-16(11)17-22-14(19(27)28)15(25)18(26)23-17/h1-4,6-7,25H,5H2,(H,21,24)(H,27,28)(H,22,23,26)
InChIKey
LQEIBUNISRDIIZ-UHFFFAOYSA-N
Compound name
2-[3-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]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

460.9907 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.99798 199.2
[M+Na]+ 483.97992 210.0
[M-H]- 459.98342 205.9
[M+NH4]+ 479.02452 209.6
[M+K]+ 499.95386 202.3
[M+H-H2O]+ 443.98796 195.0
[M+HCOO]- 505.98890 205.1
[M+CH3COO]- 520.00455 208.2
[M+Na-2H]- 481.96537 197.1
[M]+ 460.99015 206.7
[M]- 460.99125 206.7
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.