PubChemLite - Fast sulphon black f (C30H20N4O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=C(C6=CC=CC=C65)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C30H20N4O11S3/c35-24-11-9-16-5-1-2-6-19(16)28(24)33-32-23-15-18(46(37,38)39)13-17-14-26(48(43,44)45)29(30(36)27(17)23)34-31-22-10-12-25(47(40,41)42)21-8-4-3-7-20(21)22/h1-15,35-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)

InChIKey

WQWKYALNLSYERE-UHFFFAOYSA-N

Compound name

4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic 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]+	709.03633	253.1
[M+Na]+	731.01827	266.9
[M-H]-	707.02177	256.1
[M+NH4]+	726.06287	259.8
[M+K]+	746.99221	254.2
[M+H-H2O]+	691.02631	239.7
[M+HCOO]-	753.02725	261.1
[M+CH3COO]-	767.04290	277.8
[M+Na-2H]-	729.00372	273.7
[M]+	708.02850	292.2
[M]-	708.02960	292.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.03633

253.1

[M+Na]+

731.01827

266.9

[M-H]-

707.02177

256.1

[M+NH4]+

726.06287

259.8

[M+K]+

746.99221

254.2

[M+H-H2O]+

691.02631

239.7

[M+HCOO]-

753.02725

261.1

[M+CH3COO]-

767.04290

277.8

[M+Na-2H]-

729.00372

273.7

[M]+

708.02850

292.2

[M]-

708.02960

292.2

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

Fast sulphon black f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe