CID 11746827

N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C9H7F6N
SMILES
C1=CC(=CC(=C1)NCC(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H7F6N/c10-8(11,12)5-16-7-3-1-2-6(4-7)9(13,14)15/h1-4,16H,5H2
InChIKey
OVIFIBWSSSOXLF-UHFFFAOYSA-N
Compound name
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

243.04826 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.055536 144.8
[M+Na]+ 266.037478 153.6
[M-H]- 242.040984 141.0
[M+NH4]+ 261.082083 162.0
[M+K]+ 282.011418 149.8
[M+H-H2O]+ 226.045520 134.3
[M+HCOO]- 288.046461 160.6
[M+CH3COO]- 302.062111 193.8
[M+Na-2H]- 264.022926 150.2
[M]+ 243.04771142 135.6
[M]- 243.04880858 135.6
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