CID 44148536

Einecs 289-549-7

Structural Information

Molecular Formula
C34H28Cl2N8O8S2
SMILES
CC1=C(C=CC(=C1)N=NC2C(=NN(C2=O)C3=C(C=CC(=C3)S(=O)(=O)O)Cl)C)C4=C(C=C(C=C4)N=NC5C(=NN(C5=O)C6=C(C=CC(=C6)S(=O)(=O)O)Cl)C)C
InChI
InChI=1S/C34H28Cl2N8O8S2/c1-17-13-21(37-39-31-19(3)41-43(33(31)45)29-15-23(53(47,48)49)7-11-27(29)35)5-9-25(17)26-10-6-22(14-18(26)2)38-40-32-20(4)42-44(34(32)46)30-16-24(54(50,51)52)8-12-28(30)36/h5-16,31-32H,1-4H3,(H,47,48,49)(H,50,51,52)
InChIKey
NNZXUHXBLSQGPO-UHFFFAOYSA-N
Compound name
4-chloro-3-[4-[[4-[4-[[1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

810.08484 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.09212 231.5
[M+Na]+ 833.07406 246.4
[M-H]- 809.07756 232.3
[M+NH4]+ 828.11866 237.5
[M+K]+ 849.04800 233.0
[M+H-H2O]+ 793.08210 276.0
[M+HCOO]- 855.08304 239.1
[M+CH3COO]- 869.09869 299.3
[M+Na-2H]- 831.05951 245.5
[M]+ 810.08429 265.5
[M]- 810.08539 265.5
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.