CID 501154

2-[1-(2,5-dimethyl-phenyl)-3-methyl-butane-1-sulfonyl]-pyridine, 1-oxide

Structural Information

Molecular Formula
C18H23NO3S
SMILES
CC1=CC(=C(C=C1)C)C(CC(C)C)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C18H23NO3S/c1-13(2)11-17(16-12-14(3)8-9-15(16)4)23(21,22)18-7-5-6-10-19(18)20/h5-10,12-13,17H,11H2,1-4H3
InChIKey
GPAAXJMIAIJXMU-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)-3-methylbutyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.13986 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.14714 176.6
[M+Na]+ 356.12908 183.1
[M-H]- 332.13258 180.9
[M+NH4]+ 351.17368 188.5
[M+K]+ 372.10302 173.7
[M+H-H2O]+ 316.13712 173.4
[M+HCOO]- 378.13806 189.5
[M+CH3COO]- 392.15371 200.1
[M+Na-2H]- 354.11453 178.4
[M]+ 333.13931 177.6
[M]- 333.14041 177.6
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.