CID 3009190

N-phenoxathiin-2-yl-3-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide

Structural Information

Molecular Formula
C41H29N2O3S2
SMILES
C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC(=CC=C4)S(=O)(=O)NC5=CC6=C(C=C5)OC7=CC=CC=C7S6)C8=CC=CC=C8
InChI
InChI=1S/C41H29N2O3S2/c44-48(45,42-33-23-24-39-41(27-33)47-40-22-11-10-21-38(40)46-39)35-20-12-19-34(28-35)43-36(30-15-6-2-7-16-30)25-32(29-13-4-1-5-14-29)26-37(43)31-17-8-3-9-18-31/h1-28,42H/q+1
InChIKey
DUIDNSSUZIJFBH-UHFFFAOYSA-N
Compound name
N-phenoxathiin-2-yl-3-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.162 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.16928 254.1
[M+Na]+ 684.15122 258.8
[M-H]- 660.15472 269.3
[M+NH4]+ 679.19582 251.2
[M+K]+ 700.12516 245.7
[M+H-H2O]+ 644.15926 241.6
[M+HCOO]- 706.16020 259.6
[M+CH3COO]- 720.17585 256.8
[M+Na-2H]- 682.13667 261.1
[M]+ 661.16145 252.2
[M]- 661.16255 252.2
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.