CID 501136

1-oxido-2-[1-(2,3,4,5-tetramethylphenyl)ethylsulfinyl]pyridin-1-ium

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CC1=CC(=C(C(=C1C)C)C)C(C)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C17H21NO2S/c1-11-10-16(14(4)13(3)12(11)2)15(5)21(20)17-8-6-7-9-18(17)19/h6-10,15H,1-5H3
InChIKey
DOWATFVSRMWYGQ-UHFFFAOYSA-N
Compound name
1-oxido-2-[1-(2,3,4,5-tetramethylphenyl)ethylsulfinyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1293 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13658 167.6
[M+Na]+ 326.11852 175.9
[M-H]- 302.12202 172.5
[M+NH4]+ 321.16312 181.4
[M+K]+ 342.09246 166.3
[M+H-H2O]+ 286.12656 164.7
[M+HCOO]- 348.12750 181.9
[M+CH3COO]- 362.14315 198.1
[M+Na-2H]- 324.10397 167.1
[M]+ 303.12875 169.0
[M]- 303.12985 169.0
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.