CID 501157

2-[(2,5-dimethylphenyl)-phenyl-methyl]sulfonyl-1-oxido-pyridin-1-ium

Structural Information

Molecular Formula
C20H19NO3S
SMILES
CC1=CC(=C(C=C1)C)C(C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C20H19NO3S/c1-15-11-12-16(2)18(14-15)20(17-8-4-3-5-9-17)25(23,24)19-10-6-7-13-21(19)22/h3-14,20H,1-2H3
InChIKey
MLZVLXTWHPAXLN-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)-phenylmethyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.10855 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11583 182.3
[M+Na]+ 376.09777 189.2
[M-H]- 352.10127 189.7
[M+NH4]+ 371.14237 192.8
[M+K]+ 392.07171 178.4
[M+H-H2O]+ 336.10581 177.6
[M+HCOO]- 398.10675 196.8
[M+CH3COO]- 412.12240 201.5
[M+Na-2H]- 374.08322 186.4
[M]+ 353.10800 181.7
[M]- 353.10910 181.7
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.