CID 217049

1-[2-({[5-(diethylamino)-2-{(e)-[4-(dimethylsulfamoyl)phenyl]diazenyl}phenyl]sulfonyl}amino)ethyl]pyridinium chloride

Structural Information

Molecular Formula
C25H33N6O4S2
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)N(C)C)S(=O)(=O)NCC[N+]3=CC=CC=C3
InChI
InChI=1S/C25H33N6O4S2/c1-5-31(6-2)22-12-15-24(28-27-21-10-13-23(14-11-21)37(34,35)29(3)4)25(20-22)36(32,33)26-16-19-30-17-8-7-9-18-30/h7-15,17-18,20,26H,5-6,16,19H2,1-4H3/q+1
InChIKey
DLIRUVZALPTEMG-UHFFFAOYSA-N
Compound name
5-(diethylamino)-2-[[4-(dimethylsulfamoyl)phenyl]diazenyl]-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2
Patents

545.2005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.20778 226.3
[M+Na]+ 568.18972 228.4
[M-H]- 544.19322 237.7
[M+NH4]+ 563.23432 230.0
[M+K]+ 584.16366 218.4
[M+H-H2O]+ 528.19776 216.0
[M+HCOO]- 590.19870 242.4
[M+CH3COO]- 604.21435 256.5
[M+Na-2H]- 566.17517 235.4
[M]+ 545.19995 231.4
[M]- 545.20105 231.4
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.