CID 501174

2-[1-(2,5-dimethyl-phenyl)-2,2,2-trifluoro-ethanesulfonyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C15H14F3NO3S
SMILES
CC1=CC(=C(C=C1)C)C(C(F)(F)F)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H14F3NO3S/c1-10-6-7-11(2)12(9-10)14(15(16,17)18)23(21,22)13-5-3-4-8-19(13)20/h3-9,14H,1-2H3
InChIKey
WCFFTNYHXGWDGX-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.06464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07192 170.9
[M+Na]+ 368.05386 179.5
[M-H]- 344.05736 171.9
[M+NH4]+ 363.09846 182.4
[M+K]+ 384.02780 169.5
[M+H-H2O]+ 328.06190 165.7
[M+HCOO]- 390.06284 181.3
[M+CH3COO]- 404.07849 198.2
[M+Na-2H]- 366.03931 175.0
[M]+ 345.06409 167.6
[M]- 345.06519 167.6
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.