PubChemLite - Einecs 233-311-7 (C28H20N4O6S4)

Structural Information

Molecular Formula

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)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H20N4O6S4/c1-15-3-13-21-23(25(15)41(33,34)35)39-27(29-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)40-28)42(36,37)38/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38)

InChIKey

PYBFBYFQKQKBCP-UHFFFAOYSA-N

Compound name

6-methyl-2-[4-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid

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]+	637.03383	249.6
[M+Na]+	659.01577	260.9
[M-H]-	635.01927	260.0
[M+NH4]+	654.06037	254.1
[M+K]+	674.98971	252.0
[M+H-H2O]+	619.02381	245.3
[M+HCOO]-	681.02475	253.6
[M+CH3COO]-	695.04040	255.0
[M+Na-2H]-	657.00122	258.2
[M]+	636.02600	257.6
[M]-	636.02710	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.03383

249.6

[M+Na]+

659.01577

260.9

[M-H]-

635.01927

260.0

[M+NH4]+

654.06037

254.1

[M+K]+

674.98971

252.0

[M+H-H2O]+

619.02381

245.3

[M+HCOO]-

681.02475

253.6

[M+CH3COO]-

695.04040

255.0

[M+Na-2H]-

657.00122

258.2

[M]+

636.02600

257.6

[M]-

636.02710

257.6

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

Einecs 233-311-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe