PubChemLite - 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]+	513.05328	213.4
[M+Na]+	535.03522	219.7
[M-H]-	511.03872	223.8
[M+NH4]+	530.07982	219.4
[M+K]+	551.00916	214.7
[M+H-H2O]+	495.04326	203.0
[M+HCOO]-	557.04420	229.4
[M+CH3COO]-	571.05985	246.8
[M+Na-2H]-	533.02067	224.5
[M]+	512.04545	219.0
[M]-	512.04655	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.05328

213.4

[M+Na]+

535.03522

219.7

[M-H]-

511.03872

223.8

[M+NH4]+

530.07982

219.4

[M+K]+

551.00916

214.7

[M+H-H2O]+

495.04326

203.0

[M+HCOO]-

557.04420

229.4

[M+CH3COO]-

571.05985

246.8

[M+Na-2H]-

533.02067

224.5

[M]+

512.04545

219.0

[M]-

512.04655

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

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