CID 112318

69847-50-3

Structural Information

Molecular Formula
C22H22N4O5S
SMILES
CCOC1=CC=C(C=C1)N=NC2=C(C=C(C(=C2)C)N=NC3=CC=C(C=C3)S(=O)(=O)O)OC
InChI
InChI=1S/C22H22N4O5S/c1-4-31-18-9-5-16(6-10-18)24-26-21-13-15(2)20(14-22(21)30-3)25-23-17-7-11-19(12-8-17)32(27,28)29/h5-14H,4H2,1-3H3,(H,27,28,29)
InChIKey
HWNAGWYQJKUKMD-UHFFFAOYSA-N
Compound name
4-[[4-[(4-ethoxyphenyl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.1311 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13838 207.4
[M+Na]+ 477.12032 214.3
[M-H]- 453.12382 221.1
[M+NH4]+ 472.16492 216.9
[M+K]+ 493.09426 211.1
[M+H-H2O]+ 437.12836 195.4
[M+HCOO]- 499.12930 233.2
[M+CH3COO]- 513.14495 245.6
[M+Na-2H]- 475.10577 212.8
[M]+ 454.13055 216.3
[M]- 454.13165 216.3
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.