CID 87322

4-amino-2,3,5,6-tetrafluorobenzonitrile

Structural Information

Molecular Formula
C7H2F4N2
SMILES
C(#N)C1=C(C(=C(C(=C1F)F)N)F)F
InChI
InChI=1S/C7H2F4N2/c8-3-2(1-12)4(9)6(11)7(13)5(3)10/h13H2
InChIKey
ZFQKTZQBBRHWPC-UHFFFAOYSA-N
Compound name
4-amino-2,3,5,6-tetrafluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

190.01541 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.02269 126.8
[M+Na]+ 213.00463 139.9
[M-H]- 189.00813 126.1
[M+NH4]+ 208.04923 144.7
[M+K]+ 228.97857 136.5
[M+H-H2O]+ 173.01267 112.5
[M+HCOO]- 235.01361 144.8
[M+CH3COO]- 249.02926 199.2
[M+Na-2H]- 210.99008 129.6
[M]+ 190.01486 116.8
[M]- 190.01596 116.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe