CID 111937

Einecs 273-387-9

Structural Information

Molecular Formula
C20H17ClN4O4S
SMILES
CCOC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC(=C3)S(=O)(=O)O)Cl
InChI
InChI=1S/C20H17ClN4O4S/c1-2-29-17-9-7-16(8-10-17)23-22-14-3-5-15(6-4-14)24-25-20-13-18(30(26,27)28)11-12-19(20)21/h3-13H,2H2,1H3,(H,26,27,28)
InChIKey
ICSBNORUFNZTGG-UHFFFAOYSA-N
Compound name
4-chloro-3-[[4-[(4-ethoxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

444.06592 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.07320 203.5
[M+Na]+ 467.05514 211.7
[M-H]- 443.05864 217.4
[M+NH4]+ 462.09974 214.4
[M+K]+ 483.02908 206.7
[M+H-H2O]+ 427.06318 193.1
[M+HCOO]- 489.06412 225.5
[M+CH3COO]- 503.07977 239.6
[M+Na-2H]- 465.04059 209.7
[M]+ 444.06537 212.6
[M]- 444.06647 212.6
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.