PubChemLite - 172985-38-5 (C22H18BrCl3N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Br)NC(=O)C(Cl)(Cl)Cl)(C)C

InChI

InChI=1S/C22H18BrCl3N2O4/c1-10-14-9-31-21(2,3)8-13(14)15-16(28-20(30)22(24,25)26)18(32-19(15)27-10)17(29)11-4-6-12(23)7-5-11/h4-7H,8-9H2,1-3H3,(H,28,30)

InChIKey

AVHLNNFKXNVIJI-UHFFFAOYSA-N

Compound name

N-[4-(4-bromobenzoyl)-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]-2,2,2-trichloroacetamide

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]+	558.95882	214.9
[M+Na]+	580.94076	228.4
[M-H]-	556.94426	224.6
[M+NH4]+	575.98536	227.3
[M+K]+	596.91470	217.4
[M+H-H2O]+	540.94880	215.2
[M+HCOO]-	602.94974	214.4
[M+CH3COO]-	616.96539	225.1
[M+Na-2H]-	578.92621	217.4
[M]+	557.95099	241.1
[M]-	557.95209	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.95882

214.9

[M+Na]+

580.94076

228.4

[M-H]-

556.94426

224.6

[M+NH4]+

575.98536

227.3

[M+K]+

596.91470

217.4

[M+H-H2O]+

540.94880

215.2

[M+HCOO]-

602.94974

214.4

[M+CH3COO]-

616.96539

225.1

[M+Na-2H]-

578.92621

217.4

[M]+

557.95099

241.1

[M]-

557.95209

241.1

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

172985-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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