CID 13043990

83012-12-8

Structural Information

Molecular Formula
C18H9F6N3
SMILES
C1=CC=NC(=C1)C(C#N)C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H9F6N3/c19-17(20,21)13-5-3-4-10-11(8-15(18(22,23)24)27-16(10)13)12(9-25)14-6-1-2-7-26-14/h1-8,12H
InChIKey
WCAXLPSKVMAJSQ-UHFFFAOYSA-N
Compound name
2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridin-2-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.07007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07735 183.5
[M+Na]+ 404.05929 194.4
[M-H]- 380.06279 179.1
[M+NH4]+ 399.10389 191.5
[M+K]+ 420.03323 185.6
[M+H-H2O]+ 364.06733 163.0
[M+HCOO]- 426.06827 190.0
[M+CH3COO]- 440.08392 226.5
[M+Na-2H]- 402.04474 185.9
[M]+ 381.06952 170.9
[M]- 381.07062 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

patents stripe