CID 3009188

3-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-n-phenoxathiin-2-yl-benzenesulfonamide

Structural Information

Molecular Formula
C31H25N2O3S2
SMILES
CC1=CC(=CC(=[N+]1C2=CC(=CC=C2)S(=O)(=O)NC3=CC4=C(C=C3)OC5=CC=CC=C5S4)C)C6=CC=CC=C6
InChI
InChI=1S/C31H25N2O3S2/c1-21-17-24(23-9-4-3-5-10-23)18-22(2)33(21)26-11-8-12-27(20-26)38(34,35)32-25-15-16-29-31(19-25)37-30-14-7-6-13-28(30)36-29/h3-20,32H,1-2H3/q+1
InChIKey
WFLRZUMTEHWDQQ-UHFFFAOYSA-N
Compound name
3-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-phenoxathiin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.1307 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.13798 227.0
[M+Na]+ 560.11992 234.2
[M-H]- 536.12342 239.0
[M+NH4]+ 555.16452 230.7
[M+K]+ 576.09386 221.5
[M+H-H2O]+ 520.12796 217.7
[M+HCOO]- 582.12890 233.9
[M+CH3COO]- 596.14455 233.0
[M+Na-2H]- 558.10537 234.4
[M]+ 537.13015 228.3
[M]- 537.13125 228.3
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.