CID 135446520

6-(nonafluorobutyl)-2-phenylpyrimidin-4(3h)-one

Structural Information

Molecular Formula
C14H7F9N2O
SMILES
C1=CC=C(C=C1)C2=NC(=CC(=O)N2)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H7F9N2O/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-6-9(26)25-10(24-8)7-4-2-1-3-5-7/h1-6H,(H,24,25,26)
InChIKey
KCZXOUCOUNFADI-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

390.04147 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.048746 180.2
[M+Na]+ 413.030688 190.5
[M-H]- 389.034194 172.4
[M+NH4]+ 408.075293 187.8
[M+K]+ 429.004628 183.2
[M+H-H2O]+ 373.038730 165.1
[M+HCOO]- 435.039671 184.3
[M+CH3COO]- 449.055321 214.9
[M+Na-2H]- 411.016136 184.2
[M]+ 390.04092142 166.4
[M]- 390.04201858 166.4
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.