1245748-52-0 (C20H11Br2NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)Br)S(=O)(=O)NS3(=O)=O)Br

InChI

InChI=1S/C20H11Br2NO4S2/c21-15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16(22)20(18)29(26,27)23-28(24,25)19(15)17/h1-10,23H

InChIKey

LLIFLAJOLMQNON-UHFFFAOYSA-N

Compound name

10,16-dibromo-12lambda6,14lambda6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 12,12,14,14-tetraoxide

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]+	551.856876	161.1
[M+Na]+	573.838818	173.7
[M-H]-	549.842324	169.2
[M+NH4]+	568.883423	176.7
[M+K]+	589.812758	162.8
[M+H-H2O]+	533.846860	171.1
[M+HCOO]-	595.847801	165.7
[M+CH3COO]-	609.863451	173.0
[M+Na-2H]-	571.824266	172.5
[M]+	550.84905142	195.9
[M]-	550.85014858	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.856876

161.1

[M+Na]+

573.838818

173.7

[M-H]-

549.842324

169.2

[M+NH4]+

568.883423

176.7

[M+K]+

589.812758

162.8

[M+H-H2O]+

533.846860

171.1

[M+HCOO]-

595.847801

165.7

[M+CH3COO]-

609.863451

173.0

[M+Na-2H]-

571.824266

172.5

[M]+

550.84905142

195.9

[M]-

550.85014858

195.9

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

1245748-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe