CID 105529

Einecs 266-869-5

Structural Information

Molecular Formula
C20H20N2O12S3
SMILES
COC1=CC(=C(C(=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)OC
InChI
InChI=1S/C20H20N2O12S3/c1-32-12-9-16(33-2)19(18(10-12)35(24,25)8-7-34-37(29,30)31)22-21-15-11-17(36(26,27)28)13-5-3-4-6-14(13)20(15)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKey
PWYLBTOLSOJCAB-UHFFFAOYSA-N
Compound name
3-[[2,4-dimethoxy-6-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.0178 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.02508 223.2
[M+Na]+ 599.00702 225.9
[M-H]- 575.01052 225.7
[M+NH4]+ 594.05162 224.9
[M+K]+ 614.98096 222.0
[M+H-H2O]+ 559.01506 214.3
[M+HCOO]- 621.01600 227.4
[M+CH3COO]- 635.03165 247.0
[M+Na-2H]- 596.99247 235.1
[M]+ 576.01725 232.9
[M]- 576.01835 232.9
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.