CID 135434560

5,6-dihydroxy-2-[3-(4,4,4-trifluoro-2-methylbutanoylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H12F3N3O5S
SMILES
CC(CC(F)(F)F)C(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C14H12F3N3O5S/c1-5(4-14(15,16)17)11(22)18-6-2-3-26-9(6)10-19-7(13(24)25)8(21)12(23)20-10/h2-3,5,21H,4H2,1H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKey
TUDSDIZXHDQYEV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.04498 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.05226 180.5
[M+Na]+ 414.03420 187.8
[M-H]- 390.03770 177.8
[M+NH4]+ 409.07880 189.0
[M+K]+ 430.00814 182.7
[M+H-H2O]+ 374.04224 171.3
[M+HCOO]- 436.04318 188.2
[M+CH3COO]- 450.05883 212.0
[M+Na-2H]- 412.01965 177.1
[M]+ 391.04443 178.4
[M]- 391.04553 178.4
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.