CID 501139

2-[1-(2,4-dichloro-3-methyl-phenyl)-ethanesulfinyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C14H13Cl2NO2S
SMILES
CC1=C(C=CC(=C1Cl)C(C)S(=O)C2=CC=CC=[N+]2[O-])Cl
InChI
InChI=1S/C14H13Cl2NO2S/c1-9-12(15)7-6-11(14(9)16)10(2)20(19)13-5-3-4-8-17(13)18/h3-8,10H,1-2H3
InChIKey
WFUCKLGQXKJTAC-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dichloro-3-methylphenyl)ethylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0044 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01168 165.7
[M+Na]+ 351.99362 174.5
[M-H]- 327.99712 169.6
[M+NH4]+ 347.03822 179.3
[M+K]+ 367.96756 163.7
[M+H-H2O]+ 312.00166 164.8
[M+HCOO]- 374.00260 171.4
[M+CH3COO]- 388.01825 196.1
[M+Na-2H]- 349.97907 166.1
[M]+ 329.00385 168.7
[M]- 329.00495 168.7
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.