CID 135416574

94732-99-7

Structural Information

Molecular Formula
C22H14N6O18S4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C22H14N6O18S4/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40/h1-8,29-30H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
NHYIWNJJZPFRTF-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3,6-bis[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

777.92474 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.93202 226.0
[M+Na]+ 800.91396 233.1
[M+NH4]+ 795.95856 231.3
[M+K]+ 816.88790 232.2
[M-H]- 776.91746 225.5
[M+Na-2H]- 798.89941 256.7
[M]+ 777.92419 229.4
[M]- 777.92529 229.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe