CID 16073707

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

Structural Information

Molecular Formula
C26H18F12N4
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2NCCCCNC3=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C26H18F12N4/c27-23(28,29)15-7-3-5-13-17(11-19(25(33,34)35)41-21(13)15)39-9-1-2-10-40-18-12-20(26(36,37)38)42-22-14(18)6-4-8-16(22)24(30,31)32/h3-8,11-12H,1-2,9-10H2,(H,39,41)(H,40,42)
InChIKey
CUKZUPSQTOKMLN-UHFFFAOYSA-N
Compound name
N,N'-bis[2,8-bis(trifluoromethyl)quinolin-4-yl]butane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.134 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.14128 247.3
[M+Na]+ 637.12322 258.3
[M-H]- 613.12672 239.2
[M+NH4]+ 632.16782 248.6
[M+K]+ 653.09716 247.0
[M+H-H2O]+ 597.13126 226.9
[M+HCOO]- 659.13220 247.6
[M+CH3COO]- 673.14785 264.2
[M+Na-2H]- 635.10867 248.6
[M]+ 614.13345 234.6
[M]- 614.13455 234.6
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.