CID 9964

4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C7H6F3N
SMILES
C1=CC(=CC=C1C(F)(F)F)N
InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
InChIKey
ODGIMMLDVSWADK-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

40
References

10236
Patents

161.04523 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05251 127.0
[M+Na]+ 184.03445 136.1
[M-H]- 160.03795 126.8
[M+NH4]+ 179.07905 147.5
[M+K]+ 200.00839 133.3
[M+H-H2O]+ 144.04249 119.5
[M+HCOO]- 206.04343 147.9
[M+CH3COO]- 220.05908 178.5
[M+Na-2H]- 182.01990 133.7
[M]+ 161.04468 120.7
[M]- 161.04578 120.7
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