CID 174522

Einecs 288-953-0

Structural Information

Molecular Formula
C18H16N2O13S4
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C18H16N2O13S4/c21-18-15-6-5-14(35(24,25)26)9-11(15)10-16(36(27,28)29)17(18)20-19-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10,21H,7-8H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
YDXBPCWXIOUNNN-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

595.95355 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.96083 222.2
[M+Na]+ 618.94277 225.5
[M+NH4]+ 613.98737 221.5
[M+K]+ 634.91671 220.9
[M-H]- 594.94627 218.5
[M+Na-2H]- 616.92822 224.4
[M]+ 595.95300 222.7
[M]- 595.95410 222.7
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