CID 106451

Einecs 268-268-3

Structural Information

Molecular Formula
C18H17N3O11S3
SMILES
C1=CC2=C(C(=C(C=C2C=C1N)S(=O)(=O)O)N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O)O
InChI
InChI=1S/C18H17N3O11S3/c19-11-1-3-13-10(7-11)8-16(34(26,27)28)17(18(13)23)21-20-14-4-2-12(9-15(14)22)33(24,25)6-5-32-35(29,30)31/h1-4,7-9,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31)
InChIKey
SYWHLEBLSYSCJS-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

547.0025 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.00978 213.6
[M+Na]+ 569.99172 218.1
[M+NH4]+ 565.03632 213.9
[M+K]+ 585.96566 214.0
[M-H]- 545.99522 211.7
[M+Na-2H]- 567.97717 216.2
[M]+ 547.00195 214.4
[M]- 547.00305 214.4
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