CID 414379

Nsc58050

Structural Information

Molecular Formula
C22H16N4O10S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N4O10S3/c27-22-20(39(34,35)36)12-13-11-18(38(31,32)33)9-10-19(13)21(22)26-25-15-3-1-14(2-4-15)23-24-16-5-7-17(8-6-16)37(28,29)30/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
OGDZEWOOSQLJRN-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.00287 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.01015 228.4
[M+Na]+ 614.99209 231.9
[M-H]- 590.99559 234.9
[M+NH4]+ 610.03669 229.3
[M+K]+ 630.96603 226.6
[M+H-H2O]+ 575.00013 218.4
[M+HCOO]- 637.00107 236.2
[M+CH3COO]- 651.01672 255.9
[M+Na-2H]- 612.97754 243.5
[M]+ 592.00232 233.2
[M]- 592.00342 233.2
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.