CID 379602

Nsc664303

Structural Information

Molecular Formula
C15H11F6NO2
SMILES
CC(=O)OC(CC1=NC2=CC=CC=C2C=C1)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H11F6NO2/c1-9(23)24-13(14(16,17)18,15(19,20)21)8-11-7-6-10-4-2-3-5-12(10)22-11/h2-7H,8H2,1H3
InChIKey
BKFHAXQKLFFRNM-UHFFFAOYSA-N
Compound name
[1,1,1,3,3,3-hexafluoro-2-(quinolin-2-ylmethyl)propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0694 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07668 175.5
[M+Na]+ 374.05862 184.3
[M-H]- 350.06212 171.0
[M+NH4]+ 369.10322 188.0
[M+K]+ 390.03256 179.8
[M+H-H2O]+ 334.06666 163.7
[M+HCOO]- 396.06760 184.8
[M+CH3COO]- 410.08325 210.5
[M+Na-2H]- 372.04407 180.7
[M]+ 351.06885 169.6
[M]- 351.06995 169.6
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

No patent data available for this compound.