CID 135434653

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

Structural Information

Molecular Formula
C18H13F3N4O5S
SMILES
C1=CC=C(C(=C1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C18H13F3N4O5S/c19-18(20,21)10-4-2-1-3-8(10)5-22-17(30)23-11-7-31-6-9(11)14-24-12(16(28)29)13(26)15(27)25-14/h1-4,6-7,26H,5H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKey
PWWLXACHDFUJRB-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.05588 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.06316 196.4
[M+Na]+ 477.04510 203.4
[M-H]- 453.04860 197.1
[M+NH4]+ 472.08970 201.8
[M+K]+ 493.01904 196.7
[M+H-H2O]+ 437.05314 185.7
[M+HCOO]- 499.05408 206.2
[M+CH3COO]- 513.06973 225.3
[M+Na-2H]- 475.03055 195.0
[M]+ 454.05533 193.6
[M]- 454.05643 193.6
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.