PubChemLite - 32781-74-1 (C22H18Br4N4O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C=CC(=C3)NC(=O)C(CBr)Br)S(=O)(=O)O)O)NC(=O)C(CBr)Br

InChI

InChI=1S/C22H18Br4N4O9S2/c23-8-14(25)21(32)27-11-2-1-10-5-18(41(37,38)39)19(20(31)13(10)6-11)30-29-16-7-12(28-22(33)15(26)9-24)3-4-17(16)40(34,35)36/h1-7,14-15,31H,8-9H2,(H,27,32)(H,28,33)(H,34,35,36)(H,37,38,39)

InChIKey

ZHHMGDPDMMBKAG-UHFFFAOYSA-N

Compound name

6-(2,3-dibromopropanoylamino)-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-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]+	862.73213	181.2
[M+Na]+	884.71407	181.4
[M-H]-	860.71757	183.4
[M+NH4]+	879.75867	183.3
[M+K]+	900.68801	168.6
[M+H-H2O]+	844.72211	193.5
[M+HCOO]-	906.72305	179.8
[M+CH3COO]-	920.73870	260.6
[M+Na-2H]-	882.69952	182.3
[M]+	861.72430	217.2
[M]-	861.72540	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.73213

181.2

[M+Na]+

884.71407

181.4

[M-H]-

860.71757

183.4

[M+NH4]+

879.75867

183.3

[M+K]+

900.68801

168.6

[M+H-H2O]+

844.72211

193.5

[M+HCOO]-

906.72305

179.8

[M+CH3COO]-

920.73870

260.6

[M+Na-2H]-

882.69952

182.3

[M]+

861.72430

217.2

[M]-

861.72540

217.2

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

32781-74-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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