CID 135434593

2-[3-(benzothiophen-2-ylmethoxycarbonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H13N3O6S2
SMILES
C1=CC=C2C(=C1)C=C(S2)COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H13N3O6S2/c23-14-13(18(25)26)21-16(22-17(14)24)15-11(5-6-29-15)20-19(27)28-8-10-7-9-3-1-2-4-12(9)30-10/h1-7,23H,8H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
USRMYSGLBYIVFS-UHFFFAOYSA-N
Compound name
2-[3-(1-benzothiophen-2-ylmethoxycarbonylamino)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

443.02457 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.03185 196.2
[M+Na]+ 466.01379 205.4
[M-H]- 442.01729 202.4
[M+NH4]+ 461.05839 205.9
[M+K]+ 481.98773 199.2
[M+H-H2O]+ 426.02183 190.8
[M+HCOO]- 488.02277 206.7
[M+CH3COO]- 502.03842 205.0
[M+Na-2H]- 463.99924 195.3
[M]+ 443.02402 202.3
[M]- 443.02512 202.3
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.