CID 44145581

Benzothiazolesulfonic acid, 2,2'-(azodi-4,1-phenylene)bis[6-methyl-, disodium salt

Structural Information

Molecular Formula
C28H20N4O6S4
SMILES
CC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)OC3=CC=C(C=C3)N=NC4=CC=C(C=C4)OS(=O)(=O)C5=NC6=C(S5)C=C(C=C6)C
InChI
InChI=1S/C28H20N4O6S4/c1-17-3-13-23-25(15-17)39-27(29-23)41(33,34)37-21-9-5-19(6-10-21)31-32-20-7-11-22(12-8-20)38-42(35,36)28-30-24-14-4-18(2)16-26(24)40-28/h3-16H,1-2H3
InChIKey
AAVZSGLSHQPPLZ-UHFFFAOYSA-N
Compound name
[4-[[4-[(6-methyl-1,3-benzothiazol-2-yl)sulfonyloxy]phenyl]diazenyl]phenyl] 6-methyl-1,3-benzothiazole-2-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.02655 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.03383 253.9
[M+Na]+ 659.01577 265.4
[M-H]- 635.01927 266.3
[M+NH4]+ 654.06037 259.3
[M+K]+ 674.98971 257.5
[M+H-H2O]+ 619.02381 248.5
[M+HCOO]- 681.02475 260.8
[M+CH3COO]- 695.04040 259.9
[M+Na-2H]- 657.00122 262.9
[M]+ 636.02600 263.7
[M]- 636.02710 263.7
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.