CID 85617064

4-(nonafluorobutyl)benzonitrile

Structural Information

Molecular Formula
C11H4F9N
SMILES
C1=CC(=CC=C1C#N)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H4F9N/c12-8(13,7-3-1-6(5-21)2-4-7)9(14,15)10(16,17)11(18,19)20/h1-4H
InChIKey
BBSJQRPSLLFZNT-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

321.02 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02728 157.5
[M+Na]+ 344.00922 167.5
[M-H]- 320.01272 150.5
[M+NH4]+ 339.05382 169.5
[M+K]+ 359.98316 163.8
[M+H-H2O]+ 304.01726 139.5
[M+HCOO]- 366.01820 163.4
[M+CH3COO]- 380.03385 216.3
[M+Na-2H]- 341.99467 161.0
[M]+ 321.01945 140.3
[M]- 321.02055 140.3
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