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

6
Patents

243.04826 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05554 144.8
[M+Na]+ 266.03748 153.6
[M-H]- 242.04098 141.0
[M+NH4]+ 261.08208 162.0
[M+K]+ 282.01142 149.8
[M+H-H2O]+ 226.04552 134.3
[M+HCOO]- 288.04646 160.6
[M+CH3COO]- 302.06211 193.8
[M+Na-2H]- 264.02293 150.2
[M]+ 243.04771 135.6
[M]- 243.04881 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