CID 3998089

5-pentyl-2-[4-(tridecafluorohexyl)phenyl]pyridine

Structural Information

Molecular Formula
C22H18F13N
SMILES
CCCCCC1=CN=C(C=C1)C2=CC=C(C=C2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H18F13N/c1-2-3-4-5-13-6-11-16(36-12-13)14-7-9-15(10-8-14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h6-12H,2-5H2,1H3
InChIKey
IZGVFACATXNLFF-UHFFFAOYSA-N
Compound name
5-pentyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

543.12317 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.13045 221.5
[M+Na]+ 566.11239 229.7
[M-H]- 542.11589 211.4
[M+NH4]+ 561.15699 224.9
[M+K]+ 582.08633 221.8
[M+H-H2O]+ 526.12043 203.2
[M+HCOO]- 588.12137 218.3
[M+CH3COO]- 602.13702 247.5
[M+Na-2H]- 564.09784 221.4
[M]+ 543.12262 204.0
[M]- 543.12372 204.0
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.