CID 138396368

Dtxsid70896159

Structural Information

Molecular Formula
C8H4F7N3O2
SMILES
C1=C(NC(=O)N=C1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H4F7N3O2/c9-6(10,7(11,12)8(13,14)15)4(19)17-3-1-2-16-5(20)18-3/h1-2H,(H2,16,17,18,19,20)
InChIKey
SBAPVEDSPQRHGC-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-N-(2-oxo-1H-pyrimidin-6-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

307.01917 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02645 156.0
[M+Na]+ 330.00839 165.3
[M-H]- 306.01189 147.4
[M+NH4]+ 325.05299 166.8
[M+K]+ 345.98233 161.0
[M+H-H2O]+ 290.01643 143.8
[M+HCOO]- 352.01737 165.2
[M+CH3COO]- 366.03302 200.2
[M+Na-2H]- 327.99384 161.2
[M]+ 307.01862 144.4
[M]- 307.01972 144.4
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.