CID 89852380

4-amino-2-(undecafluoropentyl)benzonitrile

Structural Information

Molecular Formula
C12H5F11N2
SMILES
C1=CC(=C(C=C1N)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C#N
InChI
InChI=1S/C12H5F11N2/c13-8(14,7-3-6(25)2-1-5(7)4-24)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-3H,25H2
InChIKey
PINWBOMNCWQGMS-UHFFFAOYSA-N
Compound name
4-amino-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

386.0277 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.03498 171.4
[M+Na]+ 409.01692 180.7
[M-H]- 385.02042 161.9
[M+NH4]+ 404.06152 180.3
[M+K]+ 424.99086 177.2
[M+H-H2O]+ 369.02496 152.2
[M+HCOO]- 431.02590 174.0
[M+CH3COO]- 445.04155 229.0
[M+Na-2H]- 407.00237 172.9
[M]+ 386.02715 149.9
[M]- 386.02825 149.9
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

patents stripe