CID 495206

Nsc645986

Structural Information

Molecular Formula
C19H14F6N2O5
SMILES
C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)C#CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CO)O
InChI
InChI=1S/C19H14F6N2O5/c20-18(21,22)11-3-9(4-12(5-11)19(23,24)25)1-2-10-7-27(17(31)26-16(10)30)15-6-13(29)14(8-28)32-15/h3-5,7,13-15,28-29H,6,8H2,(H,26,30,31)/t13-,14+,15+/m1/s1
InChIKey
UQRINVXVCLEHJN-ILXRZTDVSA-N
Compound name
5-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0807 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.08798 196.5
[M+Na]+ 487.06992 207.2
[M-H]- 463.07342 191.2
[M+NH4]+ 482.11452 199.5
[M+K]+ 503.04386 200.1
[M+H-H2O]+ 447.07796 178.0
[M+HCOO]- 509.07890 197.6
[M+CH3COO]- 523.09455 226.7
[M+Na-2H]- 485.05537 192.3
[M]+ 464.08015 183.1
[M]- 464.08125 183.1
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.