CID 456317

80065-55-0

Structural Information

Molecular Formula
C23H26F3N3O2
SMILES
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C23H26F3N3O2/c1-14-9-11-28-21-18(29-15(2)6-5-10-27)13-19(30-3)22(20(14)21)31-17-8-4-7-16(12-17)23(24,25)26/h4,7-9,11-13,15,29H,5-6,10,27H2,1-3H3
InChIKey
NFJRZYIWFZYFNU-UHFFFAOYSA-N
Compound name
4-N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

7
Patents

433.19772 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.20500 206.7
[M+Na]+ 456.18694 213.5
[M-H]- 432.19044 208.3
[M+NH4]+ 451.23154 215.4
[M+K]+ 472.16088 207.5
[M+H-H2O]+ 416.19498 194.0
[M+HCOO]- 478.19592 222.0
[M+CH3COO]- 492.21157 237.2
[M+Na-2H]- 454.17239 207.2
[M]+ 433.19717 206.0
[M]- 433.19827 206.0
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