CID 135434454

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

Structural Information

Molecular Formula
C17H11F2N3O5S
SMILES
C1=CSC(=C1NC(=O)CC2=CC(=CC(=C2)F)F)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H11F2N3O5S/c18-8-3-7(4-9(19)6-8)5-11(23)20-10-1-2-28-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-4,6,24H,5H2,(H,20,23)(H,26,27)(H,21,22,25)
InChIKey
SQRYRMGPXCEFQW-UHFFFAOYSA-N
Compound name
2-[3-[[2-(3,5-difluorophenyl)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

407.03876 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04604 186.9
[M+Na]+ 430.02798 195.8
[M-H]- 406.03148 189.2
[M+NH4]+ 425.07258 194.7
[M+K]+ 446.00192 188.9
[M+H-H2O]+ 390.03602 177.2
[M+HCOO]- 452.03696 198.5
[M+CH3COO]- 466.05261 216.5
[M+Na-2H]- 428.01343 183.4
[M]+ 407.03821 186.6
[M]- 407.03931 186.6
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.