CID 82389

47812-48-6

Structural Information

Molecular Formula
C28H18N4O3S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC6=C(C=C5)N=C(S6)C7=CC=C(C=C7)N)S(=O)(=O)O
InChI
InChI=1S/C28H18N4O3S4/c1-14-2-9-21-24(25(14)39(33,34)35)38-28(32-21)17-6-11-20-23(13-17)37-27(31-20)16-5-10-19-22(12-16)36-26(30-19)15-3-7-18(29)8-4-15/h2-13H,29H2,1H3,(H,33,34,35)
InChIKey
NKNPWUKNWAVDGC-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

586.0262 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.03348 220.3
[M+Na]+ 609.01542 236.4
[M+NH4]+ 604.06002 228.3
[M+K]+ 624.98936 226.5
[M-H]- 585.01892 228.3
[M+Na-2H]- 607.00087 228.9
[M]+ 586.02565 226.9
[M]- 586.02675 226.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe