CID 2779488

4-amino-3-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

186.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.047756 134.8
[M+Na]+ 209.029698 145.6
[M-H]- 185.033204 134.5
[M+NH4]+ 204.074303 152.3
[M+K]+ 225.003638 142.4
[M+H-H2O]+ 169.037740 120.8
[M+HCOO]- 231.038681 152.0
[M+CH3COO]- 245.054331 195.9
[M+Na-2H]- 207.015146 139.6
[M]+ 186.03993142 124.5
[M]- 186.04102858 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

literature stripe

Patent stripe

patents stripe