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

289
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 131.5
[M+Na]+ 198.05010 139.1
[M-H]- 174.05360 131.2
[M+NH4]+ 193.09470 151.3
[M+K]+ 214.02404 136.5
[M+H-H2O]+ 158.05814 123.4
[M+HCOO]- 220.05908 152.6
[M+CH3COO]- 234.07473 181.1
[M+Na-2H]- 196.03555 139.3
[M]+ 175.06033 126.1
[M]- 175.06143 126.1
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