CID 16728100

3-[2,8-bis(trifluoromethyl)-4-quinolyl]aniline

Structural Information

Molecular Formula
C17H10F6N2
SMILES
C1=CC(=CC(=C1)N)C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H10F6N2/c18-16(19,20)13-6-2-5-11-12(9-3-1-4-10(24)7-9)8-14(17(21,22)23)25-15(11)13/h1-8H,24H2
InChIKey
VWVVRXUPXMECTD-UHFFFAOYSA-N
Compound name
3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.07483 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08211 179.7
[M+Na]+ 379.06405 190.7
[M-H]- 355.06755 178.5
[M+NH4]+ 374.10865 191.9
[M+K]+ 395.03799 182.9
[M+H-H2O]+ 339.07209 166.3
[M+HCOO]- 401.07303 191.9
[M+CH3COO]- 415.08868 216.2
[M+Na-2H]- 377.04950 183.3
[M]+ 356.07428 170.9
[M]- 356.07538 170.9
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

No patent data available for this compound.