CID 175237

72894-23-6

Structural Information

Molecular Formula
C22H16N6O11S2
SMILES
C1=CC(=C(C=C1NN=C2C(=O)C=CC(=NNC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)C2=O)N)[N+](=O)[O-]
InChI
InChI=1S/C22H16N6O11S2/c23-14-7-11(1-3-17(14)28(32)33)24-27-21-18(29)4-2-15(22(21)31)25-26-16-8-12(40(34,35)36)5-10-6-13(41(37,38)39)9-19(30)20(10)16/h1-9,24,26,30H,23H2,(H,34,35,36)(H,37,38,39)
InChIKey
FUYNQFJAGVGFNR-UHFFFAOYSA-N
Compound name
4-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.03914 225.6
[M+Na]+ 627.02108 235.6
[M-H]- 603.02458 228.6
[M+NH4]+ 622.06568 232.2
[M+K]+ 642.99502 228.2
[M+H-H2O]+ 587.02912 213.0
[M+HCOO]- 649.03006 234.0
[M+CH3COO]- 663.04571 257.3
[M+Na-2H]- 625.00653 260.5
[M]+ 604.03131 271.0
[M]- 604.03241 271.0
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.