CID 16073708

N,n'-bis[2,8-bis(trifluoromethyl)-4-quinolyl]pentane-1,5-diamine

Structural Information

Molecular Formula
C27H20F12N4
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2NCCCCCNC3=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C27H20F12N4/c28-24(29,30)16-8-4-6-14-18(12-20(26(34,35)36)42-22(14)16)40-10-2-1-3-11-41-19-13-21(27(37,38)39)43-23-15(19)7-5-9-17(23)25(31,32)33/h4-9,12-13H,1-3,10-11H2,(H,40,42)(H,41,43)
InChIKey
AQUGOLLMZRLMSD-UHFFFAOYSA-N
Compound name
N,N'-bis[2,8-bis(trifluoromethyl)quinolin-4-yl]pentane-1,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.14966 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.15694 251.5
[M+Na]+ 651.13888 262.1
[M-H]- 627.14238 243.2
[M+NH4]+ 646.18348 252.3
[M+K]+ 667.11282 250.6
[M+H-H2O]+ 611.14692 231.0
[M+HCOO]- 673.14786 251.5
[M+CH3COO]- 687.16351 266.8
[M+Na-2H]- 649.12433 252.4
[M]+ 628.14911 239.1
[M]- 628.15021 239.1
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.