CID 136048289

64659-60-5

Structural Information

Molecular Formula
C18H17N3O11S3
SMILES
C1=CC2=C(C(=C(C=C2C=C1N)S(=O)(=O)O)N=NC3=C(C=CC(=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)21-20-14-9-12(2-4-15(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
WBMIGEFUWIFNST-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 214.1
[M+Na]+ 569.99172 216.7
[M-H]- 545.99522 214.7
[M+NH4]+ 565.03632 215.7
[M+K]+ 585.96566 211.3
[M+H-H2O]+ 529.99976 205.7
[M+HCOO]- 592.00070 217.4
[M+CH3COO]- 606.01635 243.0
[M+Na-2H]- 567.97717 226.2
[M]+ 547.00195 218.6
[M]- 547.00305 218.6
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.