CID 56843174

85631-91-0

Structural Information

Molecular Formula
C31H20N6O9S4
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC(=C(C=C5)N=NC6C(=NN(C6=O)C7=CC=C(C=C7)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H20N6O9S4/c1-15-2-9-20-23(12-15)47-28(32-20)16-3-10-21-24(13-16)48-29(33-21)17-4-11-22(25(14-17)50(44,45)46)34-35-26-27(31(39)40)36-37(30(26)38)18-5-7-19(8-6-18)49(41,42)43/h2-14,26H,1H3,(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
OQUJVRACNYDLGG-UHFFFAOYSA-N
Compound name
4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.01746 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.024736 260.7
[M+Na]+ 771.006678 269.2
[M-H]- 747.010184 271.8
[M+NH4]+ 766.051283 259.4
[M+K]+ 786.980618 264.0
[M+H-H2O]+ 731.014720 260.1
[M+HCOO]- 793.015661 261.9
[M+CH3COO]- 807.031311 264.1
[M+Na-2H]- 768.992126 240.2
[M]+ 748.01691142 277.4
[M]- 748.01800858 277.4
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.