CID 424880

102584-03-2

Structural Information

Molecular Formula
C13H14F6NO2
SMILES
C1=CC=[N+](C=C1)CCCC(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H14F6NO2/c14-12(15,16)11(22,13(17,18)19)9-10(21)5-4-8-20-6-2-1-3-7-20/h1-3,6-7,22H,4-5,8-9H2/q+1
InChIKey
LTAOOMHJEDPWQI-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-hydroxy-7-pyridin-1-ium-1-yl-2-(trifluoromethyl)heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.09286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10014 167.9
[M+Na]+ 353.08208 174.8
[M-H]- 329.08558 161.2
[M+NH4]+ 348.12668 179.2
[M+K]+ 369.05602 165.3
[M+H-H2O]+ 313.09012 159.5
[M+HCOO]- 375.09106 176.6
[M+CH3COO]- 389.10671 197.1
[M+Na-2H]- 351.06753 174.3
[M]+ 330.09231 158.8
[M]- 330.09341 158.8
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.