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 196.4
[M+Na]+ 478.97448 205.4
[M-H]- 454.97798 202.9
[M+NH4]+ 474.01908 206.1
[M+K]+ 494.94842 199.4
[M+H-H2O]+ 438.98252 190.3
[M+HCOO]- 500.98346 203.6
[M+CH3COO]- 514.99911 227.4
[M+Na-2H]- 476.95993 203.4
[M]+ 455.98471 204.7
[M]- 455.98581 204.7
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.