CID 501159

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

Structural Information

Molecular Formula
C21H21NO3S
SMILES
CC1=CC(=C(C=C1)C)C(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C21H21NO3S/c1-16-11-12-17(2)19(14-16)20(15-18-8-4-3-5-9-18)26(24,25)21-10-6-7-13-22(21)23/h3-14,20H,15H2,1-2H3
InChIKey
SVZQJXWFCLCXSQ-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)-2-phenylethyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1242 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.13148 186.9
[M+Na]+ 390.11342 193.3
[M-H]- 366.11692 194.1
[M+NH4]+ 385.15802 196.7
[M+K]+ 406.08736 182.3
[M+H-H2O]+ 350.12146 182.0
[M+HCOO]- 412.12240 201.1
[M+CH3COO]- 426.13805 204.5
[M+Na-2H]- 388.09887 190.4
[M]+ 367.12365 186.6
[M]- 367.12475 186.6
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.