PubChemLite - 1829-00-1 (C28H21N5O6S4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=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/C28H21N5O6S4/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39)

InChIKey

ZALFXJGMURTKRI-UHFFFAOYSA-N

Compound name

6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]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]+	652.04478	248.8
[M+Na]+	674.02672	258.9
[M-H]-	650.03022	258.7
[M+NH4]+	669.07132	252.2
[M+K]+	690.00066	250.0
[M+H-H2O]+	634.03476	244.3
[M+HCOO]-	696.03570	253.5
[M+CH3COO]-	710.05135	253.7
[M+Na-2H]-	672.01217	259.5
[M]+	651.03695	256.1
[M]-	651.03805	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.04478

248.8

[M+Na]+

674.02672

258.9

[M-H]-

650.03022

258.7

[M+NH4]+

669.07132

252.2

[M+K]+

690.00066

250.0

[M+H-H2O]+

634.03476

244.3

[M+HCOO]-

696.03570

253.5

[M+CH3COO]-

710.05135

253.7

[M+Na-2H]-

672.01217

259.5

[M]+

651.03695

256.1

[M]-

651.03805

256.1

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

1829-00-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe