CID 501134

2-[1-(2,5-dimethyl-phenyl)-ethanesulfinyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CC1=CC(=C(C=C1)C)C(C)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H17NO2S/c1-11-7-8-12(2)14(10-11)13(3)19(18)15-6-4-5-9-16(15)17/h4-10,13H,1-3H3
InChIKey
KIAIIJPKOFJRKJ-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)ethylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.098 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 159.9
[M+Na]+ 298.08722 167.5
[M-H]- 274.09072 164.5
[M+NH4]+ 293.13182 174.4
[M+K]+ 314.06116 158.3
[M+H-H2O]+ 258.09526 157.1
[M+HCOO]- 320.09620 175.1
[M+CH3COO]- 334.11185 189.8
[M+Na-2H]- 296.07267 161.7
[M]+ 275.09745 159.8
[M]- 275.09855 159.8
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.