CID 135434645

2-[4-({[(2,6-difluorophenyl)ethyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H14F2N4O5S
SMILES
CC(C1=C(C=CC=C1F)F)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14F2N4O5S/c1-7(12-9(19)3-2-4-10(12)20)21-18(29)22-11-6-30-5-8(11)15-23-13(17(27)28)14(25)16(26)24-15/h2-7,25H,1H3,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKey
PQEMPAQKXVFQEB-UHFFFAOYSA-N
Compound name
2-[4-[1-(2,6-difluorophenyl)ethylcarbamoylamino]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

436.0653 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07258 194.0
[M+Na]+ 459.05452 201.1
[M-H]- 435.05802 196.2
[M+NH4]+ 454.09912 200.3
[M+K]+ 475.02846 194.9
[M+H-H2O]+ 419.06256 184.0
[M+HCOO]- 481.06350 205.3
[M+CH3COO]- 495.07915 225.3
[M+Na-2H]- 457.03997 190.1
[M]+ 436.06475 192.8
[M]- 436.06585 192.8
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.