CID 432293

Chembl3229747

Structural Information

Molecular Formula
C17H18F6N2O
SMILES
CCCNCCC(C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C17H18F6N2O/c1-2-7-24-8-6-13(26)11-9-14(17(21,22)23)25-15-10(11)4-3-5-12(15)16(18,19)20/h3-5,9,13,24,26H,2,6-8H2,1H3
InChIKey
WYOUSRKHSRSSFP-UHFFFAOYSA-N
Compound name
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(propylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

380.13232 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13960 186.4
[M+Na]+ 403.12154 194.2
[M-H]- 379.12504 180.3
[M+NH4]+ 398.16614 197.3
[M+K]+ 419.09548 187.9
[M+H-H2O]+ 363.12958 174.1
[M+HCOO]- 425.13052 195.7
[M+CH3COO]- 439.14617 220.2
[M+Na-2H]- 401.10699 188.0
[M]+ 380.13177 179.3
[M]- 380.13287 179.3
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.