CID 33727272

4,6-dichloro-2-(heptafluoropropyl)pyrimidine

Structural Information

Molecular Formula
C7HCl2F7N2
SMILES
C1=C(N=C(N=C1Cl)C(C(C(F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C7HCl2F7N2/c8-2-1-3(9)18-4(17-2)5(10,11)6(12,13)7(14,15)16/h1H
InChIKey
XFNPSUTZEAJYGZ-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

315.9405 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.94778 150.2
[M+Na]+ 338.92972 162.7
[M-H]- 314.93322 142.7
[M+NH4]+ 333.97432 163.5
[M+K]+ 354.90366 156.1
[M+H-H2O]+ 298.93776 139.1
[M+HCOO]- 360.93870 151.0
[M+CH3COO]- 374.95435 201.7
[M+Na-2H]- 336.91517 155.2
[M]+ 315.93995 143.9
[M]- 315.94105 143.9
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.