PubChemLite - Einecs 235-426-8 (C27H24N6O7S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)C1=C(C=C(C(=C1)OC)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC5=C(C=C4)NC(=O)N5)O)OC

InChI

InChI=1S/C27H24N6O7S/c1-28-41(37,38)23-13-21(39-2)20(12-22(23)40-3)32-33-24-16-7-5-4-6-14(16)10-17(25(24)34)26(35)29-15-8-9-18-19(11-15)31-27(36)30-18/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)

InChIKey

UYYYMGPWQPIMAL-UHFFFAOYSA-N

Compound name

4-[[2,5-dimethoxy-4-(methylsulfamoyl)phenyl]diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)naphthalene-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]+	577.14998	229.1
[M+Na]+	599.13192	235.8
[M-H]-	575.13542	238.0
[M+NH4]+	594.17652	231.9
[M+K]+	615.10586	231.5
[M+H-H2O]+	559.13996	219.2
[M+HCOO]-	621.14090	245.5
[M+CH3COO]-	635.15655	261.9
[M+Na-2H]-	597.11737	235.9
[M]+	576.14215	236.6
[M]-	576.14325	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.14998

229.1

[M+Na]+

599.13192

235.8

[M-H]-

575.13542

238.0

[M+NH4]+

594.17652

231.9

[M+K]+

615.10586

231.5

[M+H-H2O]+

559.13996

219.2

[M+HCOO]-

621.14090

245.5

[M+CH3COO]-

635.15655

261.9

[M+Na-2H]-

597.11737

235.9

[M]+

576.14215

236.6

[M]-

576.14325

236.6

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

Einecs 235-426-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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