CID 109832

Benzenesulfonic acid, 3-(2-(4-(2-(4-((2-cyanoethyl)ethylamino)phenyl)diazenyl)-3-methoxyphenyl)diazenyl)-

Structural Information

Molecular Formula
C24H24N6O4S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)OC
InChI
InChI=1S/C24H24N6O4S/c1-3-30(15-5-14-25)21-11-8-18(9-12-21)26-29-23-13-10-20(17-24(23)34-2)28-27-19-6-4-7-22(16-19)35(31,32)33/h4,6-13,16-17H,3,5,15H2,1-2H3,(H,31,32,33)
InChIKey
PKEUXPOEUNBWMH-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.158 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.16528 229.4
[M+Na]+ 515.14722 235.8
[M-H]- 491.15072 240.4
[M+NH4]+ 510.19182 235.8
[M+K]+ 531.12116 232.1
[M+H-H2O]+ 475.15526 210.5
[M+HCOO]- 537.15620 250.3
[M+CH3COO]- 551.17185 261.3
[M+Na-2H]- 513.13267 232.1
[M]+ 492.15745 230.7
[M]- 492.15855 230.7
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.