CID 86614626

4-amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C8H3F7N4
SMILES
C1=C(C(=NC(=N1)C(C(C(F)(F)F)(F)F)(F)F)N)C#N
InChI
InChI=1S/C8H3F7N4/c9-6(10,7(11,12)8(13,14)15)5-18-2-3(1-16)4(17)19-5/h2H,(H2,17,18,19)
InChIKey
LULYEDKAPUSTAC-UHFFFAOYSA-N
Compound name
4-amino-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

288.0246 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03188 150.0
[M+Na]+ 311.01382 159.9
[M-H]- 287.01732 141.9
[M+NH4]+ 306.05842 160.3
[M+K]+ 326.98776 157.2
[M+H-H2O]+ 271.02186 131.3
[M+HCOO]- 333.02280 157.6
[M+CH3COO]- 347.03845 211.9
[M+Na-2H]- 308.99927 154.0
[M]+ 288.02405 134.2
[M]- 288.02515 134.2
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

patents stripe