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]+ 391.04875 180.2
[M+Na]+ 413.03069 190.5
[M-H]- 389.03419 172.4
[M+NH4]+ 408.07529 187.8
[M+K]+ 429.00463 183.2
[M+H-H2O]+ 373.03873 165.1
[M+HCOO]- 435.03967 184.3
[M+CH3COO]- 449.05532 214.9
[M+Na-2H]- 411.01614 184.2
[M]+ 390.04092 166.4
[M]- 390.04202 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.