CID 501080

1-oxido-2-[(2,4,6-trimethylphenyl)methylsulfinyl]pyridin-1-ium

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CC1=CC(=C(C(=C1)C)CS(=O)C2=CC=CC=[N+]2[O-])C
InChI
InChI=1S/C15H17NO2S/c1-11-8-12(2)14(13(3)9-11)10-19(18)15-6-4-5-7-16(15)17/h4-9H,10H2,1-3H3
InChIKey
SXWZVSFIRKYQLQ-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2,4,6-trimethylphenyl)methylsulfinyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
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 160.2
[M+Na]+ 298.08722 169.0
[M-H]- 274.09072 165.2
[M+NH4]+ 293.13182 175.1
[M+K]+ 314.06116 159.2
[M+H-H2O]+ 258.09526 157.4
[M+HCOO]- 320.09620 176.4
[M+CH3COO]- 334.11185 190.2
[M+Na-2H]- 296.07267 162.3
[M]+ 275.09745 161.1
[M]- 275.09855 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe