PubChemLite - 57301-22-1 (C31H25N3O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)CC2=CC=CC=C2)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC=CC=C5)O

InChI

InChI=1S/C31H25N3O5S/c1-39-28-17-16-24(40(37,38)20-21-10-4-2-5-11-21)19-27(28)33-34-29-25-15-9-8-12-22(25)18-26(30(29)35)31(36)32-23-13-6-3-7-14-23/h2-19,35H,20H2,1H3,(H,32,36)

InChIKey

TYKQBZSGHJRQAL-UHFFFAOYSA-N

Compound name

4-[(5-benzylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

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]+	552.15878	230.7
[M+Na]+	574.14072	235.4
[M-H]-	550.14422	244.2
[M+NH4]+	569.18532	234.9
[M+K]+	590.11466	230.1
[M+H-H2O]+	534.14876	217.9
[M+HCOO]-	596.14970	249.2
[M+CH3COO]-	610.16535	256.8
[M+Na-2H]-	572.12617	236.0
[M]+	551.15095	235.1
[M]-	551.15205	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15878

230.7

[M+Na]+

574.14072

235.4

[M-H]-

550.14422

244.2

[M+NH4]+

569.18532

234.9

[M+K]+

590.11466

230.1

[M+H-H2O]+

534.14876

217.9

[M+HCOO]-

596.14970

249.2

[M+CH3COO]-

610.16535

256.8

[M+Na-2H]-

572.12617

236.0

[M]+

551.15095

235.1

[M]-

551.15205

235.1

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

57301-22-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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