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 210.1
[M+Na]+ 558.93132 216.0
[M-H]- 534.93482 213.2
[M+NH4]+ 553.97592 214.6
[M+K]+ 574.90526 209.8
[M+H-H2O]+ 518.93936 204.4
[M+HCOO]- 580.94030 209.6
[M+CH3COO]- 594.95595 237.3
[M+Na-2H]- 556.91677 220.8
[M]+ 535.94155 217.6
[M]- 535.94265 217.6
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.