CID 166309

78265-87-9

Structural Information

Molecular Formula
C22H16N6O11S2
SMILES
C1=CC(=C(C=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)[N+](=O)[O-]
InChI
InChI=1S/C22H16N6O11S2/c23-14-5-11(1-2-18(14)28(32)33)24-25-15-8-16(20(30)9-19(15)29)26-27-17-6-12(40(34,35)36)3-10-4-13(41(37,38)39)7-21(31)22(10)17/h1-9,29-31H,23H2,(H,34,35,36)(H,37,38,39)
InChIKey
XLHPDLDKQBMQKM-UHFFFAOYSA-N
Compound name
4-[[5-[(3-amino-4-nitrophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.03186 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.03914 228.6
[M+Na]+ 627.02108 238.8
[M-H]- 603.02458 231.4
[M+NH4]+ 622.06568 235.2
[M+K]+ 642.99502 231.4
[M+H-H2O]+ 587.02912 216.1
[M+HCOO]- 649.03006 236.9
[M+CH3COO]- 663.04571 258.4
[M+Na-2H]- 625.00653 263.6
[M]+ 604.03131 274.1
[M]- 604.03241 274.1
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.