CID 111937

68959-01-3

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 202.4
[M+Na]+ 467.05514 215.9
[M+NH4]+ 462.09974 209.0
[M+K]+ 483.02908 205.8
[M-H]- 443.05864 210.2
[M+Na-2H]- 465.04059 213.4
[M]+ 444.06537 207.3
[M]- 444.06647 207.3
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.