CID 111947

68959-10-4

Structural Information

Molecular Formula
C17H13ClN2O10S3
SMILES
CC1=CC(=C(C=C1Cl)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H13ClN2O10S3/c1-8-4-14(32(25,26)27)13(7-12(8)18)19-20-16-11-3-2-10(31(22,23)24)5-9(11)6-15(17(16)21)33(28,29)30/h2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
SBMCNSXYOZDCIB-UHFFFAOYSA-N
Compound name
4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.9421 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.94938 216.4
[M+Na]+ 558.93132 224.1
[M+NH4]+ 553.97592 218.2
[M+K]+ 574.90526 217.9
[M-H]- 534.93482 215.0
[M+Na-2H]- 556.91677 219.2
[M]+ 535.94155 218.3
[M]- 535.94265 218.3
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.