CID 23366370

1-iodo-4-(tridecafluorohexyl)benzene

Structural Information

Molecular Formula
C12H4F13I
SMILES
C1=CC(=CC=C1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C12H4F13I/c13-7(14,5-1-3-6(26)4-2-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H
InChIKey
ZOZQDJSXCZKCEN-UHFFFAOYSA-N
Compound name
1-iodo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

521.91504 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.92232 184.3
[M+Na]+ 544.90426 187.7
[M-H]- 520.90776 167.8
[M+NH4]+ 539.94886 189.9
[M+K]+ 560.87820 188.0
[M+H-H2O]+ 504.91230 166.8
[M+HCOO]- 566.91324 180.9
[M+CH3COO]- 580.92889 229.6
[M+Na-2H]- 542.88971 176.6
[M]+ 521.91449 163.5
[M]- 521.91559 163.5
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

patents stripe