PubChemLite - Chembl214370 (C22H22ClN3O3)

Structural Information

Molecular Formula

SMILES

CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)NC4=CC=CC=C4C(=O)N

InChI

InChI=1S/C22H22ClN3O3/c1-2-3-10-21-12-22(21,20(29)26-17-9-8-13(23)11-15(17)21)19(28)25-16-7-5-4-6-14(16)18(24)27/h4-9,11H,2-3,10,12H2,1H3,(H2,24,27)(H,25,28)(H,26,29)

InChIKey

HXVDIINIFFRSGI-UHFFFAOYSA-N

Compound name

7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide

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]+	412.14226	193.2
[M+Na]+	434.12420	202.2
[M-H]-	410.12770	198.3
[M+NH4]+	429.16880	202.9
[M+K]+	450.09814	195.4
[M+H-H2O]+	394.13224	187.4
[M+HCOO]-	456.13318	204.5
[M+CH3COO]-	470.14883	228.1
[M+Na-2H]-	432.10965	196.8
[M]+	411.13443	197.1
[M]-	411.13553	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14226

193.2

[M+Na]+

434.12420

202.2

[M-H]-

410.12770

198.3

[M+NH4]+

429.16880

202.9

[M+K]+

450.09814

195.4

[M+H-H2O]+

394.13224

187.4

[M+HCOO]-

456.13318

204.5

[M+CH3COO]-

470.14883

228.1

[M+Na-2H]-

432.10965

196.8

[M]+

411.13443

197.1

[M]-

411.13553

197.1

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

Chembl214370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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