CID 1548579

3,4-bis(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H5F6N
SMILES
C1=CC(=C(C=C1N)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H5F6N/c9-7(10,11)5-2-1-4(15)3-6(5)8(12,13)14/h1-3H,15H2
InChIKey
PSDVFXQQNBDDJC-UHFFFAOYSA-N
Compound name
3,4-bis(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

191
Patents

229.03262 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.03990 160.4
[M+Na]+ 252.02184 165.4
[M+NH4]+ 247.06644 163.0
[M+K]+ 267.99578 161.4
[M-H]- 228.02534 154.4
[M+Na-2H]- 250.00729 161.4
[M]+ 229.03207 159.0
[M]- 229.03317 159.0
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