CID 105609

67786-16-7

Structural Information

Molecular Formula
C22H15N5O11S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2O)O)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C22H15N5O11S2/c28-19-10-20(29)17(9-16(19)24-23-12-1-3-13(4-2-12)27(31)32)25-26-18-7-14(39(33,34)35)5-11-6-15(40(36,37)38)8-21(30)22(11)18/h1-10,28-30H,(H,33,34,35)(H,36,37,38)
InChIKey
NTSABDSHEXIZDT-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.02094 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.02822 218.8
[M+Na]+ 612.01016 219.8
[M-H]- 588.01366 225.9
[M+NH4]+ 607.05476 218.2
[M+K]+ 627.98410 212.8
[M+H-H2O]+ 572.01820 211.7
[M+HCOO]- 634.01914 231.5
[M+CH3COO]- 648.03479 251.9
[M+Na-2H]- 609.99561 256.8
[M]+ 589.02039 268.0
[M]- 589.02149 268.0
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.