PubChemLite - Einecs 229-129-2 (C29H22ClN3O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)Cl)OC5=CC=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C29H22ClN3O10S3/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20/h2-16,33-34H,1H3,(H,37,38,39)(H,40,41,42)

InChIKey

IWFAGJMZYCEETM-UHFFFAOYSA-N

Compound name

3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-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]+	704.02284	248.5
[M+Na]+	726.00478	252.0
[M-H]-	702.00828	257.3
[M+NH4]+	721.04938	246.1
[M+K]+	741.97872	247.0
[M+H-H2O]+	686.01282	239.3
[M+HCOO]-	748.01376	249.6
[M+CH3COO]-	762.02941	270.7
[M+Na-2H]-	723.99023	261.9
[M]+	703.01501	256.4
[M]-	703.01611	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.02284

248.5

[M+Na]+

726.00478

252.0

[M-H]-

702.00828

257.3

[M+NH4]+

721.04938

246.1

[M+K]+

741.97872

247.0

[M+H-H2O]+

686.01282

239.3

[M+HCOO]-

748.01376

249.6

[M+CH3COO]-

762.02941

270.7

[M+Na-2H]-

723.99023

261.9

[M]+

703.01501

256.4

[M]-

703.01611

256.4

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

Einecs 229-129-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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