CID 109533

68133-33-5

Structural Information

Molecular Formula
C18H22Cl2N6O6S2
SMILES
CN(C1=C(C=C(C=C1)C2=CC(=C(C=C2)N(C)N=NCCS(=O)(=O)O)Cl)Cl)N=NCCS(=O)(=O)O
InChI
InChI=1S/C18H22Cl2N6O6S2/c1-25(23-21-7-9-33(27,28)29)17-5-3-13(11-15(17)19)14-4-6-18(16(20)12-14)26(2)24-22-8-10-34(30,31)32/h3-6,11-12H,7-10H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKey
PHGBXLFNMAXYQO-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-[3-chloro-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

552.04193 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.04921 223.0
[M+Na]+ 575.03115 227.1
[M-H]- 551.03465 233.3
[M+NH4]+ 570.07575 229.8
[M+K]+ 591.00509 223.5
[M+H-H2O]+ 535.03919 214.4
[M+HCOO]- 597.04013 233.8
[M+CH3COO]- 611.05578 261.6
[M+Na-2H]- 573.01660 228.8
[M]+ 552.04138 234.7
[M]- 552.04248 234.7
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.