PubChemLite - Calmette vaccine (C21H14Br4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br

InChI

InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

InChIKey

FRPHFZCDPYBUAU-UHFFFAOYSA-N

Compound name

2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol

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]+	694.73683	170.6
[M+Na]+	716.71877	176.3
[M-H]-	692.72227	176.6
[M+NH4]+	711.76337	178.9
[M+K]+	732.69271	166.0
[M+H-H2O]+	676.72681	189.3
[M+HCOO]-	738.72775	172.9
[M+CH3COO]-	752.74340	177.1
[M+Na-2H]-	714.70422	171.3
[M]+	693.72900	211.5
[M]-	693.73010	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.73683

170.6

[M+Na]+

716.71877

176.3

[M-H]-

692.72227

176.6

[M+NH4]+

711.76337

178.9

[M+K]+

732.69271

166.0

[M+H-H2O]+

676.72681

189.3

[M+HCOO]-

738.72775

172.9

[M+CH3COO]-

752.74340

177.1

[M+Na-2H]-

714.70422

171.3

[M]+

693.72900

211.5

[M]-

693.73010

211.5

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

Calmette vaccine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe