PubChemLite - Schembl4746418 (C21H22FN3O3)

Structural Information

Molecular Formula

SMILES

CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C)CC4=CC=C(C=C4)F)C

InChI

InChI=1S/C21H22FN3O3/c1-4-23-10-13(3)25-17-12(2)9-24(11-14-5-7-15(22)8-6-14)20(27)16(17)19(26)18(25)21(23)28/h5-9,13,26H,4,10-11H2,1-3H3

InChIKey

ROMDYMILPMXFDN-UHFFFAOYSA-N

Compound name

11-ethyl-5-[(4-fluorophenyl)methyl]-8-hydroxy-3,13-dimethyl-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]+	384.17180	194.7
[M+Na]+	406.15374	207.4
[M-H]-	382.15724	198.3
[M+NH4]+	401.19834	206.6
[M+K]+	422.12768	199.8
[M+H-H2O]+	366.16178	184.5
[M+HCOO]-	428.16272	209.3
[M+CH3COO]-	442.17837	204.5
[M+Na-2H]-	404.13919	193.2
[M]+	383.16397	198.0
[M]-	383.16507	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17180

194.7

[M+Na]+

406.15374

207.4

[M-H]-

382.15724

198.3

[M+NH4]+

401.19834

206.6

[M+K]+

422.12768

199.8

[M+H-H2O]+

366.16178

184.5

[M+HCOO]-

428.16272

209.3

[M+CH3COO]-

442.17837

204.5

[M+Na-2H]-

404.13919

193.2

[M]+

383.16397

198.0

[M]-

383.16507

198.0

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

Schembl4746418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe