CID 501145

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

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CCC(C1=C(C=CC(=C1)C)C)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C16H19NO3S/c1-4-15(14-11-12(2)8-9-13(14)3)21(19,20)16-7-5-6-10-17(16)18/h5-11,15H,4H2,1-3H3
InChIKey
TWEQZMVYCVHPSK-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)propylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.10855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 168.8
[M+Na]+ 328.09777 176.6
[M-H]- 304.10127 173.5
[M+NH4]+ 323.14237 182.1
[M+K]+ 344.07171 167.1
[M+H-H2O]+ 288.10581 165.9
[M+HCOO]- 350.10675 183.5
[M+CH3COO]- 364.12240 193.4
[M+Na-2H]- 326.08322 172.5
[M]+ 305.10800 169.7
[M]- 305.10910 169.8
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.