CID 17062

Direct orange 8

Structural Information

Molecular Formula
C29H21N5O6S
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H21N5O6S/c30-28-23-4-2-1-3-22(23)27(41(38,39)40)16-25(28)34-32-20-11-7-18(8-12-20)17-5-9-19(10-6-17)31-33-21-13-14-26(35)24(15-21)29(36)37/h1-16,35H,30H2,(H,36,37)(H,38,39,40)
InChIKey
SWZNEKIDLOGZBL-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

263
Patents

567.1213 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.12858 229.3
[M+Na]+ 590.11052 234.3
[M-H]- 566.11402 243.0
[M+NH4]+ 585.15512 232.1
[M+K]+ 606.08446 230.4
[M+H-H2O]+ 550.11856 216.6
[M+HCOO]- 612.11950 249.7
[M+CH3COO]- 626.13515 266.1
[M+Na-2H]- 588.09597 236.0
[M]+ 567.12075 232.6
[M]- 567.12185 232.6
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.