CID 12756853

(3,3,4,4,5,5,5-heptafluoropent-1-yn-1-yl)benzene

Structural Information

Molecular Formula
C11H5F7
SMILES
C1=CC=C(C=C1)C#CC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H5F7/c12-9(13,10(14,15)11(16,17)18)7-6-8-4-2-1-3-5-8/h1-5H
InChIKey
DGIIVPQTWKIVJI-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

270.02795 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03523 149.6
[M+Na]+ 293.01717 159.6
[M-H]- 269.02067 143.3
[M+NH4]+ 288.06177 163.4
[M+K]+ 308.99111 154.6
[M+H-H2O]+ 253.02521 133.2
[M+HCOO]- 315.02615 156.8
[M+CH3COO]- 329.04180 201.9
[M+Na-2H]- 291.00262 153.4
[M]+ 270.02740 134.2
[M]- 270.02850 134.2
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