CID 377662

Nsc659243

Structural Information

Molecular Formula
C13H9F6NO
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H9F6NO/c14-12(15,16)11(21,13(17,18)19)7-9-6-5-8-3-1-2-4-10(8)20-9/h1-6,21H,7H2
InChIKey
KLPMNEJGWLZZOC-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-(quinolin-2-ylmethyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.05884 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06612 164.8
[M+Na]+ 332.04806 174.1
[M-H]- 308.05156 159.1
[M+NH4]+ 327.09266 178.5
[M+K]+ 348.02200 168.6
[M+H-H2O]+ 292.05610 153.6
[M+HCOO]- 354.05704 173.9
[M+CH3COO]- 368.07269 200.9
[M+Na-2H]- 330.03351 171.5
[M]+ 309.05829 156.3
[M]- 309.05939 156.3
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.