CID 16072541

N,n'-bis[2,8-bis(trifluoromethyl)-4-quinolyl]heptane-1,7-diamine

Structural Information

Molecular Formula
C29H24F12N4
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2NCCCCCCCNC3=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C29H24F12N4/c30-26(31,32)18-10-6-8-16-20(14-22(28(36,37)38)44-24(16)18)42-12-4-2-1-3-5-13-43-21-15-23(29(39,40)41)45-25-17(21)9-7-11-19(25)27(33,34)35/h6-11,14-15H,1-5,12-13H2,(H,42,44)(H,43,45)
InChIKey
WYQIKPTZCQBPFA-UHFFFAOYSA-N
Compound name
N,N'-bis[2,8-bis(trifluoromethyl)quinolin-4-yl]heptane-1,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.1809 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.18818 260.0
[M+Na]+ 679.17012 269.6
[M-H]- 655.17362 251.3
[M+NH4]+ 674.21472 259.7
[M+K]+ 695.14406 257.8
[M+H-H2O]+ 639.17816 239.0
[M+HCOO]- 701.17910 259.3
[M+CH3COO]- 715.19475 272.0
[M+Na-2H]- 677.15557 259.9
[M]+ 656.18035 248.1
[M]- 656.18145 248.1
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.