CID 16048421

955995-48-9

Structural Information

Molecular Formula
C21H22F3N3O2
SMILES
CC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3
InChIKey
PPRRJSWOEFBRDQ-UHFFFAOYSA-N
Compound name
N'-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

140
Patents

405.1664 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17368 197.6
[M+Na]+ 428.15562 205.7
[M-H]- 404.15912 199.6
[M+NH4]+ 423.20022 207.6
[M+K]+ 444.12956 199.5
[M+H-H2O]+ 388.16366 185.1
[M+HCOO]- 450.16460 214.7
[M+CH3COO]- 464.18025 230.5
[M+Na-2H]- 426.14107 200.3
[M]+ 405.16585 196.8
[M]- 405.16695 196.8
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