PubChemLite - 172985-23-8 (C22H23ClN2O3)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Cl)N

InChI

InChI=1S/C22H23ClN2O3/c1-4-5-16-15-11-27-22(2,3)10-14(15)17-18(24)20(28-21(17)25-16)19(26)12-6-8-13(23)9-7-12/h6-9H,4-5,10-11,24H2,1-3H3

InChIKey

IEGIQGLQYBTJIR-UHFFFAOYSA-N

Compound name

(3-amino-12,12-dimethyl-8-propyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-chlorophenyl)methanone

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]+	399.14698	198.1
[M+Na]+	421.12892	209.1
[M-H]-	397.13242	206.8
[M+NH4]+	416.17352	212.0
[M+K]+	437.10286	204.5
[M+H-H2O]+	381.13696	190.4
[M+HCOO]-	443.13790	210.6
[M+CH3COO]-	457.15355	208.7
[M+Na-2H]-	419.11437	199.6
[M]+	398.13915	204.8
[M]-	398.14025	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14698

198.1

[M+Na]+

421.12892

209.1

[M-H]-

397.13242

206.8

[M+NH4]+

416.17352

212.0

[M+K]+

437.10286

204.5

[M+H-H2O]+

381.13696

190.4

[M+HCOO]-

443.13790

210.6

[M+CH3COO]-

457.15355

208.7

[M+Na-2H]-

419.11437

199.6

[M]+

398.13915

204.8

[M]-

398.14025

204.8

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

172985-23-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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