CID 136086382

72379-58-9

Structural Information

Molecular Formula
C19H15ClN2O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C19H15ClN2O8S2/c1-11-2-5-14(6-3-11)32(28,29)30-13-4-7-15(17(23)10-13)21-22-16-8-12(20)9-18(19(16)24)31(25,26)27/h2-10,23-24H,1H3,(H,25,26,27)
InChIKey
KXXZZZQYCBZZKR-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-[[2-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.99585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.00313 207.3
[M+Na]+ 520.98507 215.1
[M-H]- 496.98857 216.0
[M+NH4]+ 516.02967 213.9
[M+K]+ 536.95901 209.4
[M+H-H2O]+ 480.99311 199.5
[M+HCOO]- 542.99405 215.8
[M+CH3COO]- 557.00970 233.8
[M+Na-2H]- 518.97052 212.7
[M]+ 497.99530 215.9
[M]- 497.99640 215.9
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.