PubChemLite - 31820-78-7 (C32H23N5O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C32H23N5O3S/c38-41(39,40)31-17-9-16-26-29(20-21-30(32(26)31)33-22-10-3-1-4-11-22)37-36-28-19-18-27(24-14-7-8-15-25(24)28)35-34-23-12-5-2-6-13-23/h1-21,33H,(H,38,39,40)

InChIKey

PUBYDQQWDXZMHU-UHFFFAOYSA-N

Compound name

8-anilino-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic 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]+	558.15944	227.4
[M+Na]+	580.14138	234.0
[M-H]-	556.14488	243.8
[M+NH4]+	575.18598	233.0
[M+K]+	596.11532	227.8
[M+H-H2O]+	540.14942	213.4
[M+HCOO]-	602.15036	251.5
[M+CH3COO]-	616.16601	235.2
[M+Na-2H]-	578.12683	239.3
[M]+	557.15161	232.0
[M]-	557.15271	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.15944

227.4

[M+Na]+

580.14138

234.0

[M-H]-

556.14488

243.8

[M+NH4]+

575.18598

233.0

[M+K]+

596.11532

227.8

[M+H-H2O]+

540.14942

213.4

[M+HCOO]-

602.15036

251.5

[M+CH3COO]-

616.16601

235.2

[M+Na-2H]-

578.12683

239.3

[M]+

557.15161

232.0

[M]-

557.15271

232.0

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

31820-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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