PubChemLite - 2702-33-2 (C16H8Br4N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C2=C1C(=C(N2)C3=C(C4=C(N3)C(=CC(=C4)Br)Br)OS(=O)(=O)O)OS(=O)(=O)O)Br)Br

InChI

InChI=1S/C16H8Br4N2O8S2/c17-5-1-7-11(9(19)3-5)21-13(15(7)29-31(23,24)25)14-16(30-32(26,27)28)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H,(H,23,24,25)(H,26,27,28)

InChIKey

LAUNVCIBHRGUPM-UHFFFAOYSA-N

Compound name

[5,7-dibromo-2-(5,7-dibromo-3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate

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]+	736.65285	158.6
[M+Na]+	758.63479	164.6
[M-H]-	734.63829	162.5
[M+NH4]+	753.67939	165.2
[M+K]+	774.60873	154.1
[M+H-H2O]+	718.64283	177.3
[M+HCOO]-	780.64377	159.3
[M+CH3COO]-	794.65942	247.6
[M+Na-2H]-	756.62024	162.1
[M]+	735.64502	198.4
[M]-	735.64612	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.65285

158.6

[M+Na]+

758.63479

164.6

[M-H]-

734.63829

162.5

[M+NH4]+

753.67939

165.2

[M+K]+

774.60873

154.1

[M+H-H2O]+

718.64283

177.3

[M+HCOO]-

780.64377

159.3

[M+CH3COO]-

794.65942

247.6

[M+Na-2H]-

756.62024

162.1

[M]+

735.64502

198.4

[M]-

735.64612

198.4

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

2702-33-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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