CID 44153469

71701-28-5

Structural Information

Molecular Formula
C21H20N4O4S
SMILES
CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)C
InChI
InChI=1S/C21H20N4O4S/c1-3-29-19-10-7-16(8-11-19)22-25-21-12-9-18(13-15(21)2)24-23-17-5-4-6-20(14-17)30(26,27)28/h4-14H,3H2,1-2H3,(H,26,27,28)
InChIKey
GEEXBGRHYYZHOY-UHFFFAOYSA-N
Compound name
3-[[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1205 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12778 199.8
[M+Na]+ 447.10972 206.8
[M-H]- 423.11322 213.5
[M+NH4]+ 442.15432 210.5
[M+K]+ 463.08366 202.9
[M+H-H2O]+ 407.11776 188.2
[M+HCOO]- 469.11870 225.9
[M+CH3COO]- 483.13435 239.2
[M+Na-2H]- 445.09517 206.0
[M]+ 424.11995 206.7
[M]- 424.12105 206.7
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.