CID 105335

Einecs 266-247-3

Structural Information

Molecular Formula
C21H20N4O5S
SMILES
CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)OC
InChI
InChI=1S/C21H20N4O5S/c1-3-30-18-10-7-15(8-11-18)22-25-20-12-9-17(14-21(20)29-2)24-23-16-5-4-6-19(13-16)31(26,27)28/h4-14H,3H2,1-2H3,(H,26,27,28)
InChIKey
XLZIQVXZQAHASF-UHFFFAOYSA-N
Compound name
3-[[4-[(4-ethoxyphenyl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

440.11545 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12273 202.3
[M+Na]+ 463.10467 208.9
[M-H]- 439.10817 215.9
[M+NH4]+ 458.14927 212.2
[M+K]+ 479.07861 205.8
[M+H-H2O]+ 423.11271 190.5
[M+HCOO]- 485.11365 228.5
[M+CH3COO]- 499.12930 241.4
[M+Na-2H]- 461.09012 208.9
[M]+ 440.11490 210.5
[M]- 440.11600 210.5
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.