PubChemLite - Schembl5126355 (C21H16FN3O3)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C1N3C4=CC=CC=C4NC(=O)C3=C2O)CC5=CC=C(C=C5)F

InChI

InChI=1S/C21H16FN3O3/c22-13-7-5-12(6-8-13)11-24-10-9-16-17(21(24)28)19(26)18-20(27)23-14-3-1-2-4-15(14)25(16)18/h1-8,26H,9-11H2,(H,23,27)

InChIKey

MHDRNGHQRDHIKT-UHFFFAOYSA-N

Compound name

14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12(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]+	378.12486	189.3
[M+Na]+	400.10680	201.0
[M-H]-	376.11030	192.1
[M+NH4]+	395.15140	200.8
[M+K]+	416.08074	192.0
[M+H-H2O]+	360.11484	178.5
[M+HCOO]-	422.11578	202.0
[M+CH3COO]-	436.13143	198.3
[M+Na-2H]-	398.09225	191.7
[M]+	377.11703	188.8
[M]-	377.11813	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.12486

189.3

[M+Na]+

400.10680

201.0

[M-H]-

376.11030

192.1

[M+NH4]+

395.15140

200.8

[M+K]+

416.08074

192.0

[M+H-H2O]+

360.11484

178.5

[M+HCOO]-

422.11578

202.0

[M+CH3COO]-

436.13143

198.3

[M+Na-2H]-

398.09225

191.7

[M]+

377.11703

188.8

[M]-

377.11813

188.8

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

Schembl5126355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe