PubChemLite - Acid red 97 (C32H22N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,37-38H,(H,39,40,41)(H,42,43,44)

InChIKey

CPERTUHFXCKOES-UHFFFAOYSA-N

Compound name

5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]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]+	655.09518	244.2
[M+Na]+	677.07712	249.6
[M-H]-	653.08062	256.3
[M+NH4]+	672.12172	244.1
[M+K]+	693.05106	245.5
[M+H-H2O]+	637.08516	232.0
[M+HCOO]-	699.08610	257.1
[M+CH3COO]-	713.10175	273.0
[M+Na-2H]-	675.06257	257.3
[M]+	654.08735	251.0
[M]-	654.08845	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.09518

244.2

[M+Na]+

677.07712

249.6

[M-H]-

653.08062

256.3

[M+NH4]+

672.12172

244.1

[M+K]+

693.05106

245.5

[M+H-H2O]+

637.08516

232.0

[M+HCOO]-

699.08610

257.1

[M+CH3COO]-

713.10175

273.0

[M+Na-2H]-

675.06257

257.3

[M]+

654.08735

251.0

[M]-

654.08845

251.0

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

Acid red 97

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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