PubChemLite - 123227-23-6 (C25H23NO5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C(=O)NCCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O

InChI

InChI=1S/C25H23NO5S/c1-30-21-9-5-4-8-19(21)24(27)26-12-13-32-23-18-7-3-2-6-17(18)15-31-22-11-10-16(25(28)29)14-20(22)23/h2-11,14,23H,12-13,15H2,1H3,(H,26,27)(H,28,29)

InChIKey

MQQIVJZNLKLAEC-UHFFFAOYSA-N

Compound name

11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-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]+	450.13698	206.4
[M+Na]+	472.11892	209.8
[M-H]-	448.12242	214.2
[M+NH4]+	467.16352	214.5
[M+K]+	488.09286	211.7
[M+H-H2O]+	432.12696	199.6
[M+HCOO]-	494.12790	217.8
[M+CH3COO]-	508.14355	213.6
[M+Na-2H]-	470.10437	207.9
[M]+	449.12915	208.2
[M]-	449.13025	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13698

206.4

[M+Na]+

472.11892

209.8

[M-H]-

448.12242

214.2

[M+NH4]+

467.16352

214.5

[M+K]+

488.09286

211.7

[M+H-H2O]+

432.12696

199.6

[M+HCOO]-

494.12790

217.8

[M+CH3COO]-

508.14355

213.6

[M+Na-2H]-

470.10437

207.9

[M]+

449.12915

208.2

[M]-

449.13025

208.2

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

123227-23-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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