PubChemLite - 5-chloro-2-ethyl-9-methyl-13-({[2-(trifluoromethyl)pyridin-4-yl]oxy}methyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (C21H17ClF3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H17ClF3N5O2/c1-3-30-18-14(20(31)29(2)15-4-5-17(22)28-19(15)30)8-12(10-27-18)11-32-13-6-7-26-16(9-13)21(23,24)25/h4-10H,3,11H2,1-2H3

InChIKey

BIKSKZHGVCCQDN-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[[2-(trifluoromethyl)pyridin-4-yl]oxymethyl]-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]+	464.10958	206.6
[M+Na]+	486.09152	219.6
[M-H]-	462.09502	206.8
[M+NH4]+	481.13612	211.8
[M+K]+	502.06546	215.5
[M+H-H2O]+	446.09956	191.2
[M+HCOO]-	508.10050	211.3
[M+CH3COO]-	522.11615	213.6
[M+Na-2H]-	484.07697	209.5
[M]+	463.10175	206.9
[M]-	463.10285	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.10958

206.6

[M+Na]+

486.09152

219.6

[M-H]-

462.09502

206.8

[M+NH4]+

481.13612

211.8

[M+K]+

502.06546

215.5

[M+H-H2O]+

446.09956

191.2

[M+HCOO]-

508.10050

211.3

[M+CH3COO]-

522.11615

213.6

[M+Na-2H]-

484.07697

209.5

[M]+

463.10175

206.9

[M]-

463.10285

206.9

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

5-chloro-2-ethyl-9-methyl-13-({[2-(trifluoromethyl)pyridin-4-yl]oxy}methyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe