CID 135434656

2-[4-(2-benzo[b]thiophen-3-ylacetylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H13N3O5S2
SMILES
C1=CC=C2C(=C1)C(=CS2)CC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H13N3O5S2/c23-14(5-9-6-29-13-4-2-1-3-10(9)13)20-12-8-28-7-11(12)17-21-15(19(26)27)16(24)18(25)22-17/h1-4,6-8,24H,5H2,(H,20,23)(H,26,27)(H,21,22,25)
InChIKey
KIHYTGQXFFMLDR-UHFFFAOYSA-N
Compound name
2-[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]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

427.02966 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.03694 193.6
[M+Na]+ 450.01888 203.2
[M-H]- 426.02238 199.8
[M+NH4]+ 445.06348 204.1
[M+K]+ 465.99282 196.3
[M+H-H2O]+ 410.02692 188.3
[M+HCOO]- 472.02786 203.9
[M+CH3COO]- 486.04351 202.6
[M+Na-2H]- 448.00433 192.2
[M]+ 427.02911 198.5
[M]- 427.03021 198.5
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.