CID 9596

N-(2,2,2-trifluoroethyl)aniline

Structural Information

Molecular Formula
C8H8F3N
SMILES
C1=CC=C(C=C1)NCC(F)(F)F
InChI
InChI=1S/C8H8F3N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey
IHCPNFMGAKAAKN-UHFFFAOYSA-N
Compound name
N-(2,2,2-trifluoroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

206
Patents

175.06088 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.06816 137.3
[M+Na]+ 198.05010 146.3
[M+NH4]+ 193.09470 143.8
[M+K]+ 214.02404 140.5
[M-H]- 174.05360 135.4
[M+Na-2H]- 196.03555 142.9
[M]+ 175.06033 137.8
[M]- 175.06143 137.8
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