CID 135434415

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

Structural Information

Molecular Formula
C16H13N3O5S2
SMILES
C1=CSC=C1CCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H13N3O5S2/c20-10(2-1-8-3-5-25-7-8)17-9-4-6-26-13(9)14-18-11(16(23)24)12(21)15(22)19-14/h3-7,21H,1-2H2,(H,17,20)(H,23,24)(H,18,19,22)
InChIKey
CFSCDIWCLNOAEH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.02966 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03694 185.6
[M+Na]+ 414.01888 194.5
[M-H]- 390.02238 190.8
[M+NH4]+ 409.06348 196.4
[M+K]+ 429.99282 187.8
[M+H-H2O]+ 374.02692 179.5
[M+HCOO]- 436.02786 197.0
[M+CH3COO]- 450.04351 209.3
[M+Na-2H]- 412.00433 182.5
[M]+ 391.02911 189.7
[M]- 391.03021 189.7
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.