CID 3020688

85409-52-5

Structural Information

Molecular Formula
C23H19N3O9S3
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=CC=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C23H19N3O9S3/c1-14-7-9-17(36(28,29)26-16-5-3-2-4-6-16)12-19(14)24-25-23-20(27)10-8-15-11-18(37(30,31)32)13-21(22(15)23)38(33,34)35/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35)
InChIKey
BFOCEYMSLGHCAB-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.0283 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.03558 226.7
[M+Na]+ 600.01752 230.8
[M-H]- 576.02102 232.3
[M+NH4]+ 595.06212 228.3
[M+K]+ 615.99146 224.4
[M+H-H2O]+ 560.02556 217.4
[M+HCOO]- 622.02650 231.9
[M+CH3COO]- 636.04215 250.5
[M+Na-2H]- 598.00297 239.3
[M]+ 577.02775 230.7
[M]- 577.02885 230.7
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.