PubChemLite - Einecs 267-598-5 (C20H23N7O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC3=NC(=NC(=N3)OC)N(C)CCS(=O)(=O)O

InChI

InChI=1S/C20H23N7O5S/c1-13-4-9-17(28)16(12-13)26-25-15-7-5-14(6-8-15)21-18-22-19(24-20(23-18)32-3)27(2)10-11-33(29,30)31/h4-9,12,28H,10-11H2,1-3H3,(H,29,30,31)(H,21,22,23,24)

InChIKey

VMGYRPSPNKHJMC-UHFFFAOYSA-N

Compound name

2-[[4-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-6-methoxy-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic 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]+	474.15541	209.0
[M+Na]+	496.13735	215.0
[M-H]-	472.14085	216.7
[M+NH4]+	491.18195	212.3
[M+K]+	512.11129	210.9
[M+H-H2O]+	456.14539	196.8
[M+HCOO]-	518.14633	227.5
[M+CH3COO]-	532.16198	245.8
[M+Na-2H]-	494.12280	215.0
[M]+	473.14758	215.1
[M]-	473.14868	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.15541

209.0

[M+Na]+

496.13735

215.0

[M-H]-

472.14085

216.7

[M+NH4]+

491.18195

212.3

[M+K]+

512.11129

210.9

[M+H-H2O]+

456.14539

196.8

[M+HCOO]-

518.14633

227.5

[M+CH3COO]-

532.16198

245.8

[M+Na-2H]-

494.12280

215.0

[M]+

473.14758

215.1

[M]-

473.14868

215.1

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

Einecs 267-598-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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