CID 501160

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

Structural Information

Molecular Formula
C21H21NOS
SMILES
CC1=CC(=C(C=C1)C)C(CC2=CC=CC=C2)SC3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C21H21NOS/c1-16-11-12-17(2)19(14-16)20(15-18-8-4-3-5-9-18)24-21-10-6-7-13-22(21)23/h3-14,20H,15H2,1-2H3
InChIKey
AWDLBJHNQSRZPP-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)-2-phenylethyl]sulfanyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1344 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14168 179.3
[M+Na]+ 358.12362 185.5
[M-H]- 334.12712 186.1
[M+NH4]+ 353.16822 190.7
[M+K]+ 374.09756 173.9
[M+H-H2O]+ 318.13166 174.3
[M+HCOO]- 380.13260 194.4
[M+CH3COO]- 394.14825 201.9
[M+Na-2H]- 356.10907 181.3
[M]+ 335.13385 178.3
[M]- 335.13495 178.3
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.