CID 3085376

Einecs 269-983-3

Structural Information

Molecular Formula
C35H23N5O6S5
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C=C6)C7=NC8=C(S7)C(=C(C=C8)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H23N5O6S5/c1-18-3-14-26-29(31(18)50(41,42)43)48-34(37-26)21-7-12-24(13-8-21)40-39-23-10-5-20(6-11-23)33-36-25-16-9-22(17-28(25)47-33)35-38-27-15-4-19(2)32(30(27)49-35)51(44,45)46/h3-17H,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
BEXNWQBPWJESDD-UHFFFAOYSA-N
Compound name
6-methyl-2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.0252 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.03248 270.4
[M+Na]+ 792.01442 282.7
[M-H]- 768.01792 281.9
[M+NH4]+ 787.05902 271.9
[M+K]+ 807.98836 274.4
[M+H-H2O]+ 752.02246 270.3
[M+HCOO]- 814.02340 271.1
[M+CH3COO]- 828.03905 273.9
[M+Na-2H]- 789.99987 281.5
[M]+ 769.02465 278.0
[M]- 769.02575 278.0
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.