CID 135434715

5,6-dihydroxy-2-(4-{2-[4-(trifluoromethoxy)phenoxy]acetylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H12F3N3O7S
SMILES
C1=CC(=CC=C1OCC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C18H12F3N3O7S/c19-18(20,21)31-9-3-1-8(2-4-9)30-5-12(25)22-11-7-32-6-10(11)15-23-13(17(28)29)14(26)16(27)24-15/h1-4,6-7,26H,5H2,(H,22,25)(H,28,29)(H,23,24,27)
InChIKey
CWAZIIFPWSHTAV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.03482 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.04210 198.0
[M+Na]+ 494.02404 205.0
[M-H]- 470.02754 198.7
[M+NH4]+ 489.06864 202.7
[M+K]+ 509.99798 200.0
[M+H-H2O]+ 454.03208 187.3
[M+HCOO]- 516.03302 207.2
[M+CH3COO]- 530.04867 225.1
[M+Na-2H]- 492.00949 196.5
[M]+ 471.03427 198.7
[M]- 471.03537 198.7
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.