CID 3469328

N-[4-(trifluoromethyl)benzyl]cinchoninium bromide

Structural Information

Molecular Formula
C27H28F3N2O
SMILES
C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C27H28F3N2O/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,33H,1,12,14-17H2/q+1
InChIKey
SITSZSBBGPBOAT-UHFFFAOYSA-N
Compound name
[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

453.21536 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22264 191.4
[M+Na]+ 476.20458 203.1
[M+NH4]+ 471.24918 200.6
[M+K]+ 492.17852 194.0
[M-H]- 452.20808 190.7
[M+Na-2H]- 474.19003 193.4
[M]+ 453.21481 193.2
[M]- 453.21591 193.2
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

patents stripe