CID 501129

1-oxido-2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]pyridin-1-ium

Structural Information

Molecular Formula
C13H10F3NO2S
SMILES
C1=CC=[N+](C(=C1)S(=O)CC2=CC(=CC=C2)C(F)(F)F)[O-]
InChI
InChI=1S/C13H10F3NO2S/c14-13(15,16)11-5-3-4-10(8-11)9-20(19)12-6-1-2-7-17(12)18/h1-8H,9H2
InChIKey
RATYGBHLCXGUEX-UHFFFAOYSA-N
Compound name
1-oxido-2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.03842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04570 159.0
[M+Na]+ 324.02764 167.4
[M-H]- 300.03114 159.6
[M+NH4]+ 319.07224 172.1
[M+K]+ 340.00158 157.2
[M+H-H2O]+ 284.03568 153.6
[M+HCOO]- 346.03662 171.3
[M+CH3COO]- 360.05227 189.7
[M+Na-2H]- 322.01309 162.9
[M]+ 301.03787 154.6
[M]- 301.03897 154.6
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.