CID 6455773

Benzenesulfonic acid, (((4-(dimethylamino)phenyl)methylene)bis(4,1-phenylene(ethylimino)methylene))bis-

Structural Information

Molecular Formula
C39H35N3O6S2
SMILES
CN(C)C1=CC=C(C=C1)C(C(=NC2CC3=CC=C2C=C3)OS(=O)(=O)C4=CC=CC=C4)C(=NC5CC6=CC=C5C=C6)OS(=O)(=O)C7=CC=CC=C7
InChI
InChI=1S/C39H35N3O6S2/c1-42(2)32-23-21-31(22-24-32)37(38(40-35-25-27-13-17-29(35)18-14-27)47-49(43,44)33-9-5-3-6-10-33)39(41-36-26-28-15-19-30(36)20-16-28)48-50(45,46)34-11-7-4-8-12-34/h3-24,35-37H,25-26H2,1-2H3
InChIKey
XAEVXGGVNQZOOU-UHFFFAOYSA-N
Compound name
bis(benzenesulfonyl) N,N'-bis(2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-2-[4-(dimethylamino)phenyl]propanediimidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.1967 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.20398 226.7
[M+Na]+ 728.18592 217.8
[M-H]- 704.18942 225.8
[M+NH4]+ 723.23052 230.2
[M+K]+ 744.15986 221.0
[M+H-H2O]+ 688.19396 216.0
[M+HCOO]- 750.19490 221.7
[M+CH3COO]- 764.21055 225.5
[M+Na-2H]- 726.17137 247.0
[M]+ 705.19615 237.3
[M]- 705.19725 237.3
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.