CID 501138

2-[1-(4-chloro-phenyl)-ethanesulfinyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C13H12ClNO2S
SMILES
CC(C1=CC=C(C=C1)Cl)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H12ClNO2S/c1-10(11-5-7-12(14)8-6-11)18(17)13-4-2-3-9-15(13)16/h2-10H,1H3
InChIKey
SALPPLFTJCLLFC-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)ethylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.02774 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.035016 157.0
[M+Na]+ 304.016958 164.8
[M-H]- 280.020464 161.2
[M+NH4]+ 299.061563 171.6
[M+K]+ 319.990898 154.7
[M+H-H2O]+ 264.025000 155.1
[M+HCOO]- 326.025941 168.2
[M+CH3COO]- 340.041591 186.5
[M+Na-2H]- 302.002406 159.8
[M]+ 281.02719142 157.8
[M]- 281.02828858 157.8
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.