CID 135430587

Chembl185589

Structural Information

Molecular Formula
C10H6F3N3O5S2
SMILES
C1=CSC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C10H6F3N3O5S2/c11-10(12,13)23(20,21)16-8(18)5-6(17)9(19)15-7(14-5)4-2-1-3-22-4/h1-3,17H,(H,16,18)(H,14,15,19)
InChIKey
LCJZWPYCBLLWFC-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-thiophen-2-yl-N-(trifluoromethylsulfonyl)-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.9701 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.97738 172.6
[M+Na]+ 391.95932 182.0
[M-H]- 367.96282 170.9
[M+NH4]+ 387.00392 182.7
[M+K]+ 407.93326 175.5
[M+H-H2O]+ 351.96736 164.1
[M+HCOO]- 413.96830 178.4
[M+CH3COO]- 427.98395 203.3
[M+Na-2H]- 389.94477 173.8
[M]+ 368.96955 171.1
[M]- 368.97065 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.