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]+	736.652846	158.6
[M+Na]+	758.634788	164.6
[M-H]-	734.638294	162.5
[M+NH4]+	753.679393	165.2
[M+K]+	774.608728	154.1
[M+H-H2O]+	718.642830	177.3
[M+HCOO]-	780.643771	159.3
[M+CH3COO]-	794.659421	247.6
[M+Na-2H]-	756.620236	162.1
[M]+	735.64502142	198.4
[M]-	735.64611858	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.652846

158.6

[M+Na]+

758.634788

164.6

[M-H]-

734.638294

162.5

[M+NH4]+

753.679393

165.2

[M+K]+

774.608728

154.1

[M+H-H2O]+

718.642830

177.3

[M+HCOO]-

780.643771

159.3

[M+CH3COO]-

794.659421

247.6

[M+Na-2H]-

756.620236

162.1

[M]+

735.64502142

198.4

[M]-

735.64611858

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

Patent stripe