PubChemLite - Schembl4746353 (C21H17ClFN5O4)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C2=CN(C(=O)C3=C2N4CCN(C(=O)C4=C3O)C)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C21H17ClFN5O4/c1-10-24-25-19(32-10)12-9-27(8-11-3-4-14(23)13(22)7-11)20(30)15-16(12)28-6-5-26(2)21(31)17(28)18(15)29/h3-4,7,9,29H,5-6,8H2,1-2H3

InChIKey

IQQZCWBLCRPIJN-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-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]+	458.10258	210.2
[M+Na]+	480.08452	224.9
[M-H]-	456.08802	216.1
[M+NH4]+	475.12912	217.3
[M+K]+	496.05846	217.5
[M+H-H2O]+	440.09256	199.3
[M+HCOO]-	502.09350	218.5
[M+CH3COO]-	516.10915	219.2
[M+Na-2H]-	478.06997	206.0
[M]+	457.09475	217.3
[M]-	457.09585	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.10258

210.2

[M+Na]+

480.08452

224.9

[M-H]-

456.08802

216.1

[M+NH4]+

475.12912

217.3

[M+K]+

496.05846

217.5

[M+H-H2O]+

440.09256

199.3

[M+HCOO]-

502.09350

218.5

[M+CH3COO]-

516.10915

219.2

[M+Na-2H]-

478.06997

206.0

[M]+

457.09475

217.3

[M]-

457.09585

217.3

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

Schembl4746353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe