CID 432292

1-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol

Structural Information

Molecular Formula
C19H22F6N2O
SMILES
CCCN(CCC)CC(C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C19H22F6N2O/c1-3-8-27(9-4-2)11-15(28)13-10-16(19(23,24)25)26-17-12(13)6-5-7-14(17)18(20,21)22/h5-7,10,15,28H,3-4,8-9,11H2,1-2H3
InChIKey
GQVYZGLHUGDJLC-UHFFFAOYSA-N
Compound name
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(dipropylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

408.16364 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17092 195.5
[M+Na]+ 431.15286 202.6
[M-H]- 407.15636 190.5
[M+NH4]+ 426.19746 205.8
[M+K]+ 447.12680 197.2
[M+H-H2O]+ 391.16090 182.6
[M+HCOO]- 453.16184 204.6
[M+CH3COO]- 467.17749 229.3
[M+Na-2H]- 429.13831 195.4
[M]+ 408.16309 190.3
[M]- 408.16419 190.3
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

patents stripe