CID 117980

Benzenesulfonic acid, 3-(2-(4-(2-(4-((2-cyanoethyl)ethylamino)-2-methylphenyl)diazenyl)-1-naphthalenyl)diazenyl)-

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 241.8
[M+Na]+ 549.16792 249.1
[M-H]- 525.17142 252.8
[M+NH4]+ 544.21252 247.8
[M+K]+ 565.14186 242.8
[M+H-H2O]+ 509.17596 223.0
[M+HCOO]- 571.17690 260.9
[M+CH3COO]- 585.19255 268.5
[M+Na-2H]- 547.15337 244.9
[M]+ 526.17815 242.3
[M]- 526.17925 242.3
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.