CID 106108

67906-53-0

Structural Information

Molecular Formula
C23H22N6O3S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C23H22N6O3S/c1-2-29(17-3-16-24)22-12-8-20(9-13-22)27-25-18-4-6-19(7-5-18)26-28-21-10-14-23(15-11-21)33(30,31)32/h4-15H,2-3,17H2,1H3,(H,30,31,32)
InChIKey
JYFGLWFIGAZPCG-UHFFFAOYSA-N
Compound name
4-[[4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1474 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15468 223.3
[M+Na]+ 485.13662 229.8
[M-H]- 461.14012 234.2
[M+NH4]+ 480.18122 230.7
[M+K]+ 501.11056 225.2
[M+H-H2O]+ 445.14466 204.6
[M+HCOO]- 507.14560 244.4
[M+CH3COO]- 521.16125 255.7
[M+Na-2H]- 483.12207 226.6
[M]+ 462.14685 222.8
[M]- 462.14795 222.8
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.