CID 135565189

Z22x8464qc

Structural Information

Molecular Formula
C17H13ClN2O7S2
SMILES
CC1=CC(=C(C=C1Cl)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C17H13ClN2O7S2/c1-9-6-16(29(25,26)27)14(8-13(9)18)19-20-17-12-4-3-11(28(22,23)24)7-10(12)2-5-15(17)21/h2-8,21H,1H3,(H,22,23,24)(H,25,26,27)
InChIKey
OEWXZZJJCBGBSG-UHFFFAOYSA-N
Compound name
5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.98526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.99254 200.1
[M+Na]+ 478.97448 211.3
[M+NH4]+ 474.01908 204.7
[M+K]+ 494.94842 203.6
[M-H]- 454.97798 201.7
[M+Na-2H]- 476.95993 205.4
[M]+ 455.98471 203.2
[M]- 455.98581 203.2
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.