Biebrich scarlet (C22H16N4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)

InChIKey

BYABGQJPCPYPSZ-UHFFFAOYSA-N

Compound name

2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic 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]+	513.053276	213.4
[M+Na]+	535.035218	219.7
[M-H]-	511.038724	223.8
[M+NH4]+	530.079823	219.4
[M+K]+	551.009158	214.7
[M+H-H2O]+	495.043260	203.0
[M+HCOO]-	557.044201	229.4
[M+CH3COO]-	571.059851	246.8
[M+Na-2H]-	533.020666	224.5
[M]+	512.04545142	219.0
[M]-	512.04654858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.053276

213.4

[M+Na]+

535.035218

219.7

[M-H]-

511.038724

223.8

[M+NH4]+

530.079823

219.4

[M+K]+

551.009158

214.7

[M+H-H2O]+

495.043260

203.0

[M+HCOO]-

557.044201

229.4

[M+CH3COO]-

571.059851

246.8

[M+Na-2H]-

533.020666

224.5

[M]+

512.04545142

219.0

[M]-

512.04654858

219.0

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

Biebrich scarlet

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe