PubChemLite - Schembl5118807 (C21H15ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C1N3C4=C(C=CC(=C4)Cl)NC(=O)C3=C2O)CC5=CC=C(C=C5)F

InChI

InChI=1S/C21H15ClFN3O3/c22-12-3-6-14-16(9-12)26-15-7-8-25(10-11-1-4-13(23)5-2-11)21(29)17(15)19(27)18(26)20(28)24-14/h1-6,9,27H,7-8,10H2,(H,24,28)

InChIKey

HKRKBJCOSTZCML-UHFFFAOYSA-N

Compound name

4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-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]+	412.08586	195.9
[M+Na]+	434.06780	209.0
[M-H]-	410.07130	198.7
[M+NH4]+	429.11240	207.1
[M+K]+	450.04174	199.2
[M+H-H2O]+	394.07584	185.6
[M+HCOO]-	456.07678	204.0
[M+CH3COO]-	470.09243	204.7
[M+Na-2H]-	432.05325	197.0
[M]+	411.07803	198.1
[M]-	411.07913	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.08586

195.9

[M+Na]+

434.06780

209.0

[M-H]-

410.07130

198.7

[M+NH4]+

429.11240

207.1

[M+K]+

450.04174

199.2

[M+H-H2O]+

394.07584

185.6

[M+HCOO]-

456.07678

204.0

[M+CH3COO]-

470.09243

204.7

[M+Na-2H]-

432.05325

197.0

[M]+

411.07803

198.1

[M]-

411.07913

198.1

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

Schembl5118807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe