CID 501108

2-(2,3,5,6-tetrachloro-4-methyl-phenylmethanesulfonyl)-pyridine, 1-oxide

Structural Information

Molecular Formula
C13H9Cl4NO3S
SMILES
CC1=C(C(=C(C(=C1Cl)Cl)CS(=O)(=O)C2=CC=CC=[N+]2[O-])Cl)Cl
InChI
InChI=1S/C13H9Cl4NO3S/c1-7-10(14)12(16)8(13(17)11(7)15)6-22(20,21)9-4-2-3-5-18(9)19/h2-5H,6H2,1H3
InChIKey
UJTKNOVGJYVHSP-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,3,5,6-tetrachloro-4-methylphenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.90573 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.91301 180.7
[M+Na]+ 421.89495 190.2
[M-H]- 397.89845 182.3
[M+NH4]+ 416.93955 191.4
[M+K]+ 437.86889 180.1
[M+H-H2O]+ 381.90299 181.0
[M+HCOO]- 443.90393 176.4
[M+CH3COO]- 457.91958 206.0
[M+Na-2H]- 419.88040 180.6
[M]+ 398.90518 183.9
[M]- 398.90628 183.9
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.