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]+ 287.041376 153.4
[M+Na]+ 309.023318 163.5
[M-H]- 285.026824 148.2
[M+NH4]+ 304.067923 166.6
[M+K]+ 324.997258 160.0
[M+H-H2O]+ 269.031360 136.6
[M+HCOO]- 331.032301 163.1
[M+CH3COO]- 345.047951 212.0
[M+Na-2H]- 307.008766 156.2
[M]+ 286.03355142 137.5
[M]- 286.03464858 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