CID 89852197

4-amino-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile

Structural Information

Molecular Formula
C10H5F7N2
SMILES
C1=CC(=C(C=C1N)C(C(F)(F)F)(C(F)(F)F)F)C#N
InChI
InChI=1S/C10H5F7N2/c11-8(9(12,13)14,10(15,16)17)7-3-6(19)2-1-5(7)4-18/h1-3H,19H2
InChIKey
XZBAXDNRXUURQG-UHFFFAOYSA-N
Compound name
4-amino-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

286.0341 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04138 153.4
[M+Na]+ 309.02332 163.5
[M-H]- 285.02682 148.2
[M+NH4]+ 304.06792 166.6
[M+K]+ 324.99726 160.0
[M+H-H2O]+ 269.03136 136.6
[M+HCOO]- 331.03230 163.1
[M+CH3COO]- 345.04795 212.0
[M+Na-2H]- 307.00877 156.2
[M]+ 286.03355 137.5
[M]- 286.03465 137.5
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