CID 135414815

Sulfonazo iii

Structural Information

Molecular Formula
C22H16N4O14S4
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=CC=C4S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
ILROUJLNAZOVJV-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3,6-bis[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

687.9546 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.96188 226.6
[M+Na]+ 710.94382 233.3
[M+NH4]+ 705.98842 230.4
[M+K]+ 726.91776 231.4
[M-H]- 686.94732 224.2
[M+Na-2H]- 708.92927 251.8
[M]+ 687.95405 228.4
[M]- 687.95515 228.4
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