CID 501158

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

Structural Information

Molecular Formula
C20H19NOS
SMILES
CC1=CC(=C(C=C1)C)C(C2=CC=CC=C2)SC3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C20H19NOS/c1-15-11-12-16(2)18(14-15)20(17-8-4-3-5-9-17)23-19-10-6-7-13-21(19)22/h3-14,20H,1-2H3
InChIKey
WTLLOMYZNQYOPL-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)-phenylmethyl]sulfanyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.11874 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12602 174.7
[M+Na]+ 344.10796 181.4
[M-H]- 320.11146 181.8
[M+NH4]+ 339.15256 186.8
[M+K]+ 360.08190 170.0
[M+H-H2O]+ 304.11600 170.0
[M+HCOO]- 366.11694 190.1
[M+CH3COO]- 380.13259 199.0
[M+Na-2H]- 342.09341 177.2
[M]+ 321.11819 173.5
[M]- 321.11929 173.5
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.