CID 136072292

Einecs 289-551-8

Structural Information

Molecular Formula
C17H13ClN2O9S2
SMILES
COC1=C(C=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O)O)Cl
InChI
InChI=1S/C17H13ClN2O9S2/c1-29-14-7-12(13(21)6-11(14)18)19-20-16-15(31(26,27)28)5-8-4-9(30(23,24)25)2-3-10(8)17(16)22/h2-7,21-22H,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
JNBKVSQJBQUSER-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-hydroxy-5-methoxyphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.9751 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.98238 205.5
[M+Na]+ 510.96432 215.4
[M+NH4]+ 506.00892 208.6
[M+K]+ 526.93826 209.4
[M-H]- 486.96782 205.7
[M+Na-2H]- 508.94977 209.4
[M]+ 487.97455 207.9
[M]- 487.97565 207.9
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.