CID 432291

Chembl3229748

Structural Information

Molecular Formula
C17H18F6N2O
SMILES
CC(C)(C)NCC(C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C17H18F6N2O/c1-15(2,3)24-8-12(26)10-7-13(17(21,22)23)25-14-9(10)5-4-6-11(14)16(18,19)20/h4-7,12,24,26H,8H2,1-3H3
InChIKey
JOVARRUCCRAWIH-UHFFFAOYSA-N
Compound name
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(tert-butylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

380.13232 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13960 186.4
[M+Na]+ 403.12154 194.7
[M-H]- 379.12504 180.8
[M+NH4]+ 398.16614 197.5
[M+K]+ 419.09548 189.1
[M+H-H2O]+ 363.12958 174.9
[M+HCOO]- 425.13052 194.2
[M+CH3COO]- 439.14617 220.1
[M+Na-2H]- 401.10699 189.2
[M]+ 380.13177 178.7
[M]- 380.13287 178.7
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