CID 44147729

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

Structural Information

Molecular Formula
C37H30N2O6S2
SMILES
C1C(C2=CC=C1C=C2)N=C(C(C3=CC=CC=C3)C(=NC4CC5=CC=C4C=C5)OS(=O)(=O)C6=CC=CC=C6)OS(=O)(=O)C7=CC=CC=C7
InChI
InChI=1S/C37H30N2O6S2/c40-46(41,31-12-6-2-7-13-31)44-36(38-33-24-26-16-20-28(33)21-17-26)35(30-10-4-1-5-11-30)37(39-34-25-27-18-22-29(34)23-19-27)45-47(42,43)32-14-8-3-9-15-32/h1-23,33-35H,24-25H2
InChIKey
HNIUTOGVEWEEPZ-UHFFFAOYSA-N
Compound name
bis(benzenesulfonyl) N,N'-bis(2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-2-phenylpropanediimidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.15454 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.16182 218.2
[M+Na]+ 685.14376 210.9
[M-H]- 661.14726 217.0
[M+NH4]+ 680.18836 223.1
[M+K]+ 701.11770 212.4
[M+H-H2O]+ 645.15180 207.8
[M+HCOO]- 707.15274 213.1
[M+CH3COO]- 721.16839 217.8
[M+Na-2H]- 683.12921 238.7
[M]+ 662.15399 227.8
[M]- 662.15509 227.8
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.