CID 136072380

Einecs 276-364-1

Structural Information

Molecular Formula
C17H13N3O10S2
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=CC(=CC(=C3O)C(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C17H13N3O10S2/c18-11-2-1-7-3-8(31(25,26)27)6-13(21)14(7)15(11)20-19-12-5-9(32(28,29)30)4-10(16(12)22)17(23)24/h1-6,21-22H,18H2,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
CCUBGIIMURYUMF-UHFFFAOYSA-N
Compound name
3-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

483.00424 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.01152 200.5
[M+Na]+ 505.99346 206.6
[M+NH4]+ 501.03806 201.4
[M+K]+ 521.96740 204.1
[M-H]- 481.99696 199.2
[M+Na-2H]- 503.97891 202.9
[M]+ 483.00369 201.2
[M]- 483.00479 201.2
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

No patent data available for this compound.