CID 44148483

111636-31-8

Structural Information

Molecular Formula
C32H24Cl2N8O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC(=CC=C5)S(=O)(=O)O)C)Cl)Cl)C6=CC(=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C32H24Cl2N8O8S2/c1-17-29(31(43)41(39-17)21-5-3-7-23(15-21)51(45,46)47)37-35-27-11-9-19(13-25(27)33)20-10-12-28(26(34)14-20)36-38-30-18(2)40-42(32(30)44)22-6-4-8-24(16-22)52(48,49)50/h3-16,29-30H,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKey
BVUJTHUNPLLVBO-UHFFFAOYSA-N
Compound name
3-[4-[[2-chloro-4-[3-chloro-4-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.0535 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.06078 275.8
[M+Na]+ 805.04272 283.1
[M-H]- 781.04622 293.2
[M+NH4]+ 800.08732 271.5
[M+K]+ 821.01666 278.9
[M+H-H2O]+ 765.05076 266.6
[M+HCOO]- 827.05170 279.6
[M+CH3COO]- 841.06735 291.8
[M+Na-2H]- 803.02817 238.8
[M]+ 782.05295 287.3
[M]- 782.05405 287.3
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.