CID 135434513

5,6-dihydroxy-2-[3-(indane-1-carbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H15N3O5S
SMILES
C1CC2=CC=CC=C2C1C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H15N3O5S/c23-14-13(19(26)27)21-16(22-18(14)25)15-12(7-8-28-15)20-17(24)11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11,23H,5-6H2,(H,20,24)(H,26,27)(H,21,22,25)
InChIKey
BTWMKJWWXQLNOZ-UHFFFAOYSA-N
Compound name
2-[3-(2,3-dihydro-1H-indene-1-carbonylamino)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

397.07324 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08052 188.4
[M+Na]+ 420.06246 195.9
[M-H]- 396.06596 194.3
[M+NH4]+ 415.10706 199.5
[M+K]+ 436.03640 190.4
[M+H-H2O]+ 380.07050 182.0
[M+HCOO]- 442.07144 201.1
[M+CH3COO]- 456.08709 197.3
[M+Na-2H]- 418.04791 185.7
[M]+ 397.07269 189.4
[M]- 397.07379 189.4
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.