CID 74435

Allylpentafluorobenzene

Structural Information

Molecular Formula
C9H5F5
SMILES
C=CCC1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2
InChIKey
YBDBTBVNQQBHGJ-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

505
Patents

208.03114 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03842 132.9
[M+Na]+ 231.02036 145.5
[M-H]- 207.02386 131.4
[M+NH4]+ 226.06496 152.9
[M+K]+ 246.99430 141.0
[M+H-H2O]+ 191.02840 123.9
[M+HCOO]- 253.02934 152.2
[M+CH3COO]- 267.04499 190.4
[M+Na-2H]- 229.00581 134.9
[M]+ 208.03059 128.0
[M]- 208.03169 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe