PubChemLite - Chembl99783 (C21H18ClFN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC(=CC=C4)F)C

InChI

InChI=1S/C21H18ClFN4O2/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)9-13(11-24-19)12-29-15-6-4-5-14(23)10-15/h4-11H,3,12H2,1-2H3

InChIKey

AEOIUOJQOOHRPZ-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[(3-fluorophenoxy)methyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	413.11751	197.4
[M+Na]+	435.09945	209.9
[M-H]-	411.10295	201.0
[M+NH4]+	430.14405	205.8
[M+K]+	451.07339	206.3
[M+H-H2O]+	395.10749	184.5
[M+HCOO]-	457.10843	206.9
[M+CH3COO]-	471.12408	206.1
[M+Na-2H]-	433.08490	200.3
[M]+	412.10968	199.6
[M]-	412.11078	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.11751

197.4

[M+Na]+

435.09945

209.9

[M-H]-

411.10295

201.0

[M+NH4]+

430.14405

205.8

[M+K]+

451.07339

206.3

[M+H-H2O]+

395.10749

184.5

[M+HCOO]-

457.10843

206.9

[M+CH3COO]-

471.12408

206.1

[M+Na-2H]-

433.08490

200.3

[M]+

412.10968

199.6

[M]-

412.11078

199.6

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

Chembl99783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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