CID 166525

Einecs 279-569-4

Structural Information

Molecular Formula
C18H13ClN2O6S
SMILES
CC1=CC(=C(C=C1Cl)N=NC2=CC(=C(C3=CC=CC=C32)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H13ClN2O6S/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14/h2-8,22H,1H3,(H,23,24)(H,25,26,27)
InChIKey
AGQJQJSDPKXNLJ-UHFFFAOYSA-N
Compound name
4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-1-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.01828 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02556 192.0
[M+Na]+ 443.00750 204.7
[M+NH4]+ 438.05210 197.4
[M+K]+ 458.98144 197.7
[M-H]- 419.01100 194.8
[M+Na-2H]- 440.99295 197.8
[M]+ 420.01773 195.2
[M]- 420.01883 195.2
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.