CID 105707

67828-18-6

Structural Information

Molecular Formula
C20H20N2O10S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)S(=O)(=O)CCOS(=O)(=O)O)C
InChI
InChI=1S/C20H20N2O10S3/c1-12-9-13(2)18(33(24,25)8-7-32-35(29,30)31)10-16(12)21-22-17-11-19(34(26,27)28)14-5-3-4-6-15(14)20(17)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKey
SWPLODLAJSGBPL-UHFFFAOYSA-N
Compound name
3-[[2,4-dimethyl-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.028 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.03528 219.4
[M+Na]+ 567.01722 223.5
[M-H]- 543.02072 222.3
[M+NH4]+ 562.06182 222.9
[M+K]+ 582.99116 217.9
[M+H-H2O]+ 527.02526 211.0
[M+HCOO]- 589.02620 223.3
[M+CH3COO]- 603.04185 242.5
[M+Na-2H]- 565.00267 229.6
[M]+ 544.02745 226.7
[M]- 544.02855 226.7
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.