PubChemLite - 123226-48-2 (C23H20BrNO5S2)

Structural Information

Molecular Formula

SMILES

C1C2=C(C=C(C=C2)Br)C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H20BrNO5S2/c24-17-8-6-16-14-30-21-9-7-15(23(26)27)12-20(21)22(19(16)13-17)31-11-10-25-32(28,29)18-4-2-1-3-5-18/h1-9,12-13,22,25H,10-11,14H2,(H,26,27)

InChIKey

CUEOARNCNVPJMT-UHFFFAOYSA-N

Compound name

11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic 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]+	534.00392	201.6
[M+Na]+	555.98586	208.0
[M-H]-	531.98936	210.5
[M+NH4]+	551.03046	210.5
[M+K]+	571.95980	201.9
[M+H-H2O]+	515.99390	201.8
[M+HCOO]-	577.99484	206.8
[M+CH3COO]-	592.01049	210.0
[M+Na-2H]-	553.97131	207.3
[M]+	532.99609	219.9
[M]-	532.99719	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.00392

201.6

[M+Na]+

555.98586

208.0

[M-H]-

531.98936

210.5

[M+NH4]+

551.03046

210.5

[M+K]+

571.95980

201.9

[M+H-H2O]+

515.99390

201.8

[M+HCOO]-

577.99484

206.8

[M+CH3COO]-

592.01049

210.0

[M+Na-2H]-

553.97131

207.3

[M]+

532.99609

219.9

[M]-

532.99719

219.9

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

123226-48-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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