CID 122436

29637-28-3

Structural Information

Molecular Formula
C20H14N2O14S4
SMILES
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C20H14N2O14S4/c23-15-7-12(37(25,26)27)4-10-5-17(40(34,35)36)19(20(24)18(10)15)22-21-11-2-1-9-3-13(38(28,29)30)8-16(14(9)6-11)39(31,32)33/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
GCDDPUDSDOGFNT-UHFFFAOYSA-N
Compound name
3-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

633.9328 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.94008 217.3
[M+Na]+ 656.92202 223.8
[M+NH4]+ 651.96662 220.5
[M+K]+ 672.89596 223.2
[M-H]- 632.92552 214.4
[M+Na-2H]- 654.90747 241.3
[M]+ 633.93225 218.4
[M]- 633.93335 218.4
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

patents stripe