CID 379630

Nsc664338

Structural Information

Molecular Formula
C16H14F6NO2
SMILES
CC1=CC2=CC=CC=C2C=[N+]1CC(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C16H14F6NO2/c1-10-6-11-4-2-3-5-12(11)8-23(10)9-13(24)7-14(25,15(17,18)19)16(20,21)22/h2-6,8,25H,7,9H2,1H3/q+1
InChIKey
DLIXAIPAPPHDBB-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-hydroxy-1-(3-methylisoquinolin-2-ium-2-yl)-4-(trifluoromethyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.09286 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10014 179.1
[M+Na]+ 389.08208 187.7
[M-H]- 365.08558 173.8
[M+NH4]+ 384.12668 190.3
[M+K]+ 405.05602 176.9
[M+H-H2O]+ 349.09012 170.5
[M+HCOO]- 411.09106 186.4
[M+CH3COO]- 425.10671 205.8
[M+Na-2H]- 387.06753 185.8
[M]+ 366.09231 170.9
[M]- 366.09341 170.9
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.