PubChemLite - Einecs 251-257-2 (C23H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CN(C1CCCCC1)S(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N

InChI

InChI=1S/C23H26N4O6S2/c1-27(16-7-3-2-4-8-16)34(29,30)21-10-6-5-9-19(21)25-26-23-18(24)12-11-15-13-17(35(31,32)33)14-20(28)22(15)23/h5-6,9-14,16,28H,2-4,7-8,24H2,1H3,(H,31,32,33)

InChIKey

XEMMSXIXTJAXOT-UHFFFAOYSA-N

Compound name

6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-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]+	519.13668	212.2
[M+Na]+	541.11862	214.8
[M-H]-	517.12212	220.5
[M+NH4]+	536.16322	217.6
[M+K]+	557.09256	210.6
[M+H-H2O]+	501.12666	202.7
[M+HCOO]-	563.12760	222.0
[M+CH3COO]-	577.14325	250.3
[M+Na-2H]-	539.10407	219.1
[M]+	518.12885	212.7
[M]-	518.12995	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.13668

212.2

[M+Na]+

541.11862

214.8

[M-H]-

517.12212

220.5

[M+NH4]+

536.16322

217.6

[M+K]+

557.09256

210.6

[M+H-H2O]+

501.12666

202.7

[M+HCOO]-

563.12760

222.0

[M+CH3COO]-

577.14325

250.3

[M+Na-2H]-

539.10407

219.1

[M]+

518.12885

212.7

[M]-

518.12995

212.7

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

Einecs 251-257-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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