CID 501140

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

Structural Information

Molecular Formula
C14H14ClNO2S
SMILES
CC1=CC(=C(C=C1)C(C)S(=O)C2=CC=CC=[N+]2[O-])Cl
InChI
InChI=1S/C14H14ClNO2S/c1-10-6-7-12(13(15)9-10)11(2)19(18)14-5-3-4-8-16(14)17/h3-9,11H,1-2H3
InChIKey
DYVQYKNWPZKSFJ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-methylphenyl)ethylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.04337 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05065 161.1
[M+Na]+ 318.03259 169.2
[M-H]- 294.03609 165.5
[M+NH4]+ 313.07719 175.4
[M+K]+ 334.00653 159.0
[M+H-H2O]+ 278.04063 159.2
[M+HCOO]- 340.04157 171.9
[M+CH3COO]- 354.05722 190.5
[M+Na-2H]- 316.01804 162.8
[M]+ 295.04282 162.6
[M]- 295.04392 162.6
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.