PubChemLite - Procion orange mx-2r (C24H16Cl2N6O10S3)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C5=NC(=NC(=N5)Cl)Cl

InChI

InChI=1S/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)

InChIKey

XBOVMYYXPJSURC-UHFFFAOYSA-N

Compound name

2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic 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]+	714.95398	237.1
[M+Na]+	736.93592	243.0
[M-H]-	712.93942	242.3
[M+NH4]+	731.98052	233.2
[M+K]+	752.90986	239.5
[M+H-H2O]+	696.94396	231.2
[M+HCOO]-	758.94490	231.1
[M+CH3COO]-	772.96055	271.0
[M+Na-2H]-	734.92137	226.8
[M]+	713.94615	248.4
[M]-	713.94725	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.95398

237.1

[M+Na]+

736.93592

243.0

[M-H]-

712.93942

242.3

[M+NH4]+

731.98052

233.2

[M+K]+

752.90986

239.5

[M+H-H2O]+

696.94396

231.2

[M+HCOO]-

758.94490

231.1

[M+CH3COO]-

772.96055

271.0

[M+Na-2H]-

734.92137

226.8

[M]+

713.94615

248.4

[M]-

713.94725

248.4

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

Procion orange mx-2r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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