CID 501106

1-oxido-2-[(2,3,6-trichlorophenyl)methylsulfonyl]pyridin-1-ium

Structural Information

Molecular Formula
C12H8Cl3NO3S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=C(C=CC(=C2Cl)Cl)Cl)[O-]
InChI
InChI=1S/C12H8Cl3NO3S/c13-9-4-5-10(14)12(15)8(9)7-20(18,19)11-3-1-2-6-16(11)17/h1-6H,7H2
InChIKey
FITRQQNWYVGGEZ-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,3,6-trichlorophenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

350.92905 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.93633 170.2
[M+Na]+ 373.91827 180.0
[M-H]- 349.92177 173.3
[M+NH4]+ 368.96287 182.8
[M+K]+ 389.89221 169.2
[M+H-H2O]+ 333.92631 170.0
[M+HCOO]- 395.92725 171.9
[M+CH3COO]- 409.94290 195.5
[M+Na-2H]- 371.90372 173.3
[M]+ 350.92850 173.6
[M]- 350.92960 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe