CID 172713

Benzenesulfonic acid, 3,3'-(sulfonylbis(4,1-phenyleneazo(5-imino-3-methyl-1h-pyrazole-4,1-diyl)))bis-, disodium salt

Structural Information

Molecular Formula
C32H28N10O8S3
SMILES
CC1=NN(C(=C1N=NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N=NC4=C(N(N=C4C)C5=CC(=CC=C5)S(=O)(=O)O)N)N)C6=CC(=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C32H28N10O8S3/c1-19-29(31(33)41(39-19)23-5-3-7-27(17-23)52(45,46)47)37-35-21-9-13-25(14-10-21)51(43,44)26-15-11-22(12-16-26)36-38-30-20(2)40-42(32(30)34)24-6-4-8-28(18-24)53(48,49)50/h3-18H,33-34H2,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKey
CBQHCUWUDNIAIN-UHFFFAOYSA-N
Compound name
3-[5-amino-4-[[4-[4-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

776.12537 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.13265 262.1
[M+Na]+ 799.11459 278.1
[M-H]- 775.11809 263.3
[M+NH4]+ 794.15919 268.8
[M+K]+ 815.08853 266.4
[M+H-H2O]+ 759.12263 244.9
[M+HCOO]- 821.12357 269.5
[M+CH3COO]- 835.13922 272.2
[M+Na-2H]- 797.10004 273.4
[M]+ 776.12482 305.2
[M]- 776.12592 305.2
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.