CID 432280

1-[2,8-bis(trifluoromethyl)-4-quinolyl]-3-(dibutylamino)propan-1-ol

Structural Information

Molecular Formula
C22H28F6N2O
SMILES
CCCCN(CCCC)CCC(C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C22H28F6N2O/c1-3-5-11-30(12-6-4-2)13-10-18(31)16-14-19(22(26,27)28)29-20-15(16)8-7-9-17(20)21(23,24)25/h7-9,14,18,31H,3-6,10-13H2,1-2H3
InChIKey
VEMLETFDIKOZAV-UHFFFAOYSA-N
Compound name
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(dibutylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.21057 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21785 209.5
[M+Na]+ 473.19979 215.2
[M-H]- 449.20329 203.8
[M+NH4]+ 468.24439 218.1
[M+K]+ 489.17373 209.2
[M+H-H2O]+ 433.20783 196.0
[M+HCOO]- 495.20877 217.5
[M+CH3COO]- 509.22442 237.9
[M+Na-2H]- 471.18524 207.8
[M]+ 450.21002 205.3
[M]- 450.21112 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.