CID 3009186

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

Structural Information

Molecular Formula
C26H23N2O3S2
SMILES
CC1=CC(=[N+](C(=C1)C)C2=CC(=CC=C2)S(=O)(=O)NC3=CC4=C(C=C3)OC5=CC=CC=C5S4)C
InChI
InChI=1S/C26H23N2O3S2/c1-17-13-18(2)28(19(3)14-17)21-7-6-8-22(16-21)33(29,30)27-20-11-12-24-26(15-20)32-25-10-5-4-9-23(25)31-24/h4-16,27H,1-3H3/q+1
InChIKey
XZSJFFXQDNPUMR-UHFFFAOYSA-N
Compound name
N-phenoxathiin-2-yl-3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.11502 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.12230 210.3
[M+Na]+ 498.10424 218.6
[M-H]- 474.10774 220.3
[M+NH4]+ 493.14884 217.4
[M+K]+ 514.07818 206.5
[M+H-H2O]+ 458.11228 202.8
[M+HCOO]- 520.11322 217.7
[M+CH3COO]- 534.12887 230.3
[M+Na-2H]- 496.08969 217.9
[M]+ 475.11447 213.1
[M]- 475.11557 213.1
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.