C.i. direct black 131 (C38H28N8O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C7=C(C=C6)C(=CC=C7)S(=O)(=O)O)N)N)O

InChI

InChI=1S/C38H28N8O10S3/c39-34-28-7-4-8-30(57(48,49)50)27(28)17-18-29(34)44-41-25-13-9-21(10-14-25)22-11-15-26(16-12-22)43-45-36-31(58(51,52)53)19-23-20-32(59(54,55)56)37(38(47)33(23)35(36)40)46-42-24-5-2-1-3-6-24/h1-20,47H,39-40H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)

InChIKey

QSFJQSAXHHUOHR-UHFFFAOYSA-N

Compound name

4-amino-3-[[4-[4-[(1-amino-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-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]+	853.116376	288.5
[M+Na]+	875.098318	303.1
[M-H]-	851.101824	293.4
[M+NH4]+	870.142923	296.3
[M+K]+	891.072258	291.9
[M+H-H2O]+	835.106360	273.1
[M+HCOO]-	897.107301	296.5
[M+CH3COO]-	911.122951	298.6
[M+Na-2H]-	873.083766	316.2
[M]+	852.10855142	337.8
[M]-	852.10964858	337.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.116376

288.5

[M+Na]+

875.098318

303.1

[M-H]-

851.101824

293.4

[M+NH4]+

870.142923

296.3

[M+K]+

891.072258

291.9

[M+H-H2O]+

835.106360

273.1

[M+HCOO]-

897.107301

296.5

[M+CH3COO]-

911.122951

298.6

[M+Na-2H]-

873.083766

316.2

[M]+

852.10855142

337.8

[M]-

852.10964858

337.8

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

C.i. direct black 131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe