CID 86122234

96308-32-6

Structural Information

Molecular Formula
C11H6F7NO
SMILES
C1=CC(=CC=C1C#N)OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H6F7NO/c12-9(13,10(14,15)11(16,17)18)6-20-8-3-1-7(5-19)2-4-8/h1-4H,6H2
InChIKey
JBRMEHMMXZSKCN-UHFFFAOYSA-N
Compound name
4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

301.03375 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04103 154.7
[M+Na]+ 324.02297 164.6
[M-H]- 300.02647 149.6
[M+NH4]+ 319.06757 167.7
[M+K]+ 339.99691 161.3
[M+H-H2O]+ 284.03101 137.6
[M+HCOO]- 346.03195 164.2
[M+CH3COO]- 360.04760 212.2
[M+Na-2H]- 322.00842 158.7
[M]+ 301.03320 141.9
[M]- 301.03430 141.9
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.