Einecs 275-661-3 (C20H12Cl3N5O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2C=C1NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)O

InChI

InChI=1S/C20H12Cl3N5O8S2/c21-15-18(22)25-20(23)26-19(15)24-9-1-3-11-8(5-9)6-14(38(34,35)36)16(17(11)30)28-27-12-7-10(37(31,32)33)2-4-13(12)29/h1-7,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)

InChIKey

FEJPZBSWZNGPLU-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-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]+	619.926576	219.6
[M+Na]+	641.908518	227.9
[M-H]-	617.912024	225.0
[M+NH4]+	636.953123	220.6
[M+K]+	657.882458	223.1
[M+H-H2O]+	601.916560	214.3
[M+HCOO]-	663.917501	215.4
[M+CH3COO]-	677.933151	254.4
[M+Na-2H]-	639.893966	227.4
[M]+	618.91875142	229.1
[M]-	618.91984858	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.926576

219.6

[M+Na]+

641.908518

227.9

[M-H]-

617.912024

225.0

[M+NH4]+

636.953123

220.6

[M+K]+

657.882458

223.1

[M+H-H2O]+

601.916560

214.3

[M+HCOO]-

663.917501

215.4

[M+CH3COO]-

677.933151

254.4

[M+Na-2H]-

639.893966

227.4

[M]+

618.91875142

229.1

[M]-

618.91984858

229.1

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

Einecs 275-661-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe