CID 52987954

3-amino-4-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H5F3N2
SMILES
C1=CC(=C(C=C1C#N)N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3H,13H2
InChIKey
CZYRYIJZODSVTK-UHFFFAOYSA-N
Compound name
3-amino-4-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

186.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04776 142.6
[M+Na]+ 209.02970 152.2
[M+NH4]+ 204.07430 145.5
[M+K]+ 225.00364 143.5
[M-H]- 185.03320 133.4
[M+Na-2H]- 207.01515 144.6
[M]+ 186.03993 140.4
[M]- 186.04103 140.4
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