Benzothiazolesulfonic acid, 2,2'-(azodi-4,1-phenylene)bis[6-methyl-, disodium salt (C28H20N4O6S4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	637.033826	253.9
[M+Na]+	659.015768	265.4
[M-H]-	635.019274	266.3
[M+NH4]+	654.060373	259.3
[M+K]+	674.989708	257.5
[M+H-H2O]+	619.023810	248.5
[M+HCOO]-	681.024751	260.8
[M+CH3COO]-	695.040401	259.9
[M+Na-2H]-	657.001216	262.9
[M]+	636.02600142	263.7
[M]-	636.02709858	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.033826

253.9

[M+Na]+

659.015768

265.4

[M-H]-

635.019274

266.3

[M+NH4]+

654.060373

259.3

[M+K]+

674.989708

257.5

[M+H-H2O]+

619.023810

248.5

[M+HCOO]-

681.024751

260.8

[M+CH3COO]-

695.040401

259.9

[M+Na-2H]-

657.001216

262.9

[M]+

636.02600142

263.7

[M]-

636.02709858

263.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe