CID 136033677

Einecs 285-669-9

Structural Information

Molecular Formula
C20H14ClN3O6S
SMILES
C1=CC=C(C(=C1)C(=O)O)N=CC2=C(C=CC(=C2)N=NC3=C(C=CC(=C3)S(=O)(=O)O)Cl)O
InChI
InChI=1S/C20H14ClN3O6S/c21-16-7-6-14(31(28,29)30)10-18(16)24-23-13-5-8-19(25)12(9-13)11-22-17-4-2-1-3-15(17)20(26)27/h1-11,25H,(H,26,27)(H,28,29,30)
InChIKey
UZFFQAPCJLUYIE-UHFFFAOYSA-N
Compound name
2-[[5-[(2-chloro-5-sulfophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.02917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.03645 202.4
[M+Na]+ 482.01839 210.1
[M-H]- 458.02189 212.8
[M+NH4]+ 477.06299 210.8
[M+K]+ 497.99233 204.6
[M+H-H2O]+ 442.02643 193.6
[M+HCOO]- 504.02737 218.7
[M+CH3COO]- 518.04302 234.0
[M+Na-2H]- 480.00384 206.2
[M]+ 459.02862 208.9
[M]- 459.02972 208.9
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.