CID 109531

68133-32-4

Structural Information

Molecular Formula
C20H28N6O8S2
SMILES
CN(C1=CC(=C(C=C1)C2=C(C=C(C=C2)N(C)N=NCCS(=O)(=O)O)OC)OC)N=NCCS(=O)(=O)O
InChI
InChI=1S/C20H28N6O8S2/c1-25(23-21-9-11-35(27,28)29)15-5-7-17(19(13-15)33-3)18-8-6-16(14-20(18)34-4)26(2)24-22-10-12-36(30,31)32/h5-8,13-14H,9-12H2,1-4H3,(H,27,28,29)(H,30,31,32)
InChIKey
QHDMAYJOHXWWSN-UHFFFAOYSA-N
Compound name
2-[[3-methoxy-4-[2-methoxy-4-[methyl-(2-sulfoethyldiazenyl)amino]phenyl]-N-methylanilino]diazenyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.141 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.14828 221.7
[M+Na]+ 567.13022 223.2
[M-H]- 543.13372 231.1
[M+NH4]+ 562.17482 226.5
[M+K]+ 583.10416 222.6
[M+H-H2O]+ 527.13826 209.5
[M+HCOO]- 589.13920 240.9
[M+CH3COO]- 603.15485 265.5
[M+Na-2H]- 565.11567 229.1
[M]+ 544.14045 232.9
[M]- 544.14155 232.9
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.