PubChemLite - 12226-33-4 (C20H17BrN4O8S2)

Structural Information

Molecular Formula

SMILES

CNC1=C(C2=C(C=C(C=C2C=C1)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)NC(=O)C(=C)Br)S(=O)(=O)O

InChI

InChI=1S/C20H17BrN4O8S2/c1-10(21)20(27)23-12-4-6-14(17(8-12)35(31,32)33)24-25-19-15(22-2)5-3-11-7-13(34(28,29)30)9-16(26)18(11)19/h3-9,22,26H,1H2,2H3,(H,23,27)(H,28,29,30)(H,31,32,33)

InChIKey

OSPMFGOZOJIBBW-UHFFFAOYSA-N

Compound name

5-[[4-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-4-hydroxy-6-(methylamino)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]+	584.97438	197.2
[M+Na]+	606.95632	203.1
[M-H]-	582.95982	203.3
[M+NH4]+	602.00092	202.9
[M+K]+	622.93026	190.5
[M+H-H2O]+	566.96436	193.1
[M+HCOO]-	628.96530	205.5
[M+CH3COO]-	642.98095	251.1
[M+Na-2H]-	604.94177	206.5
[M]+	583.96655	218.2
[M]-	583.96765	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.97438

197.2

[M+Na]+

606.95632

203.1

[M-H]-

582.95982

203.3

[M+NH4]+

602.00092

202.9

[M+K]+

622.93026

190.5

[M+H-H2O]+

566.96436

193.1

[M+HCOO]-

628.96530

205.5

[M+CH3COO]-

642.98095

251.1

[M+Na-2H]-

604.94177

206.5

[M]+

583.96655

218.2

[M]-

583.96765

218.2

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

12226-33-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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