CID 2735979

1-benzoyl-3,5-bis(perfluorohexyl)pyrazole

Structural Information

Molecular Formula
C22H6F26N2O
SMILES
C1=CC=C(C=C1)C(=O)N2C(=CC(=N2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H
InChIKey
IPYGQAQYTYRSSI-UHFFFAOYSA-N
Compound name
[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.0065 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.01378 166.9
[M+Na]+ 830.99572 167.0
[M+NH4]+ 826.04032 167.0
[M+K]+ 846.96966 167.1
[M-H]- 806.99922 166.9
[M+Na-2H]- 828.98117 167.1
[M]+ 808.00595 166.9
[M]- 808.00705 166.9
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.