PubChemLite - Schembl14033929 (C21H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CC2)N3C4=C(C(=C3C1=O)O)C(=O)N(CC4)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C21H21ClFN3O3/c1-2-24-11-21(6-7-21)26-15-5-8-25(10-12-3-4-14(23)13(22)9-12)19(28)16(15)18(27)17(26)20(24)29/h3-4,9,27H,2,5-8,10-11H2,1H3

InChIKey

KZRVOIIYEJXVGF-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione

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]+	418.13283	205.4
[M+Na]+	440.11477	217.8
[M-H]-	416.11827	209.4
[M+NH4]+	435.15937	213.7
[M+K]+	456.08871	208.3
[M+H-H2O]+	400.12281	196.2
[M+HCOO]-	462.12375	210.9
[M+CH3COO]-	476.13940	212.9
[M+Na-2H]-	438.10022	202.4
[M]+	417.12500	208.0
[M]-	417.12610	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13283

205.4

[M+Na]+

440.11477

217.8

[M-H]-

416.11827

209.4

[M+NH4]+

435.15937

213.7

[M+K]+

456.08871

208.3

[M+H-H2O]+

400.12281

196.2

[M+HCOO]-

462.12375

210.9

[M+CH3COO]-

476.13940

212.9

[M+Na-2H]-

438.10022

202.4

[M]+

417.12500

208.0

[M]-

417.12610

208.0

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

Schembl14033929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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