CID 12104958

5-amino-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H5F3N2
SMILES
C1=CC(=C(C=C1N)C#N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-2-1-6(13)3-5(7)4-12/h1-3H,13H2
InChIKey
OAIXMLOQLVHQER-UHFFFAOYSA-N
Compound name
5-amino-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
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 134.8
[M+Na]+ 209.02970 145.6
[M-H]- 185.03320 134.5
[M+NH4]+ 204.07430 152.3
[M+K]+ 225.00364 142.4
[M+H-H2O]+ 169.03774 120.8
[M+HCOO]- 231.03868 152.0
[M+CH3COO]- 245.05433 195.9
[M+Na-2H]- 207.01515 139.6
[M]+ 186.03993 124.5
[M]- 186.04103 124.5
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