CID 103900

Beryllon ii

Structural Information

Molecular Formula
C20H14N2O15S4
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14N2O15S4/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
HUCRMWBRQRSUCH-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

7
Patents

649.9277 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.93498 217.5
[M+Na]+ 672.91692 224.1
[M+NH4]+ 667.96152 220.8
[M+K]+ 688.89086 223.8
[M-H]- 648.92042 214.7
[M+Na-2H]- 670.90237 242.0
[M]+ 649.92715 218.7
[M]- 649.92825 218.7
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