CID 16073706

N,n'-bis[2,8-bis(trifluoromethyl)-4-quinolyl]propane-1,3-diamine

Structural Information

Molecular Formula
C25H16F12N4
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2NCCCNC3=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H16F12N4/c26-22(27,28)14-6-1-4-12-16(10-18(24(32,33)34)40-20(12)14)38-8-3-9-39-17-11-19(25(35,36)37)41-21-13(17)5-2-7-15(21)23(29,30)31/h1-2,4-7,10-11H,3,8-9H2,(H,38,40)(H,39,41)
InChIKey
APROKIKGOZLWME-UHFFFAOYSA-N
Compound name
N,N'-bis[2,8-bis(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.11835 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.12563 243.0
[M+Na]+ 623.10757 254.4
[M-H]- 599.11107 235.1
[M+NH4]+ 618.15217 244.9
[M+K]+ 639.08151 243.3
[M+H-H2O]+ 583.11561 222.9
[M+HCOO]- 645.11655 243.7
[M+CH3COO]- 659.13220 261.6
[M+Na-2H]- 621.09302 244.8
[M]+ 600.11780 230.0
[M]- 600.11890 230.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.