CID 9480

3,5-bis(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H5F6N
SMILES
C1=C(C=C(C=C1C(F)(F)F)N)C(F)(F)F
InChI
InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
InChIKey
CDIDGWDGQGVCIB-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

2513
Patents

229.03262 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.039896 140.4
[M+Na]+ 252.021838 150.5
[M-H]- 228.025344 136.6
[M+NH4]+ 247.066443 158.2
[M+K]+ 267.995778 146.7
[M+H-H2O]+ 212.029880 130.5
[M+HCOO]- 274.030821 155.9
[M+CH3COO]- 288.046471 191.3
[M+Na-2H]- 250.007286 144.6
[M]+ 229.03207142 130.2
[M]- 229.03316858 130.2
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