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]+ 282.03502 157.0
[M+Na]+ 304.01696 164.8
[M-H]- 280.02046 161.2
[M+NH4]+ 299.06156 171.6
[M+K]+ 319.99090 154.7
[M+H-H2O]+ 264.02500 155.1
[M+HCOO]- 326.02594 168.2
[M+CH3COO]- 340.04159 186.5
[M+Na-2H]- 302.00241 159.8
[M]+ 281.02719 157.8
[M]- 281.02829 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.