CID 117980

27452-68-2

Structural Information

Molecular Formula
C28H26N6O3S
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=CC(=CC=C4)S(=O)(=O)O)C
InChI
InChI=1S/C28H26N6O3S/c1-3-34(17-7-16-29)22-12-13-26(20(2)18-22)31-33-28-15-14-27(24-10-4-5-11-25(24)28)32-30-21-8-6-9-23(19-21)38(35,36)37/h4-6,8-15,18-19H,3,7,17H2,1-2H3,(H,35,36,37)
InChIKey
UFXBCNONMFYXGQ-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.1787 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.18598 228.9
[M+Na]+ 549.16792 240.1
[M+NH4]+ 544.21252 231.3
[M+K]+ 565.14186 226.6
[M-H]- 525.17142 229.9
[M+Na-2H]- 547.15337 235.3
[M]+ 526.17815 230.3
[M]- 526.17925 230.3
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.