PubChemLite - Schembl6963936 (C21H18ClFN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CC4=CC(=CC=C4)F)C

InChI

InChI=1S/C21H18ClFN4O/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)11-14(12-24-19)9-13-5-4-6-15(23)10-13/h4-8,10-12H,3,9H2,1-2H3

InChIKey

KKDVFVPAQGVJSL-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[(3-fluorophenyl)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]+	397.12261	194.8
[M+Na]+	419.10455	207.5
[M-H]-	395.10805	198.2
[M+NH4]+	414.14915	203.9
[M+K]+	435.07849	203.0
[M+H-H2O]+	379.11259	182.0
[M+HCOO]-	441.11353	204.0
[M+CH3COO]-	455.12918	203.6
[M+Na-2H]-	417.09000	197.5
[M]+	396.11478	195.6
[M]-	396.11588	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12261

194.8

[M+Na]+

419.10455

207.5

[M-H]-

395.10805

198.2

[M+NH4]+

414.14915

203.9

[M+K]+

435.07849

203.0

[M+H-H2O]+

379.11259

182.0

[M+HCOO]-

441.11353

204.0

[M+CH3COO]-

455.12918

203.6

[M+Na-2H]-

417.09000

197.5

[M]+

396.11478

195.6

[M]-

396.11588

195.6

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

Schembl6963936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe