PubChemLite - Schembl23536917 (C21H16F2N4O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C21H16F2N4O3/c1-27(21(29)25-13-3-5-16(23)11(6-13)8-24)18-10-30-9-17-19(18)14-4-2-12(22)7-15(14)20(28)26-17/h2-7,18H,9-10H2,1H3,(H,25,29)(H,26,28)/t18-/m1/s1

InChIKey

MTKBPHCDBOXYCO-GOSISDBHSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

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]+	411.12633	198.4
[M+Na]+	433.10827	208.3
[M-H]-	409.11177	201.1
[M+NH4]+	428.15287	206.0
[M+K]+	449.08221	200.9
[M+H-H2O]+	393.11631	180.6
[M+HCOO]-	455.11725	209.8
[M+CH3COO]-	469.13290	204.8
[M+Na-2H]-	431.09372	199.6
[M]+	410.11850	190.5
[M]-	410.11960	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.12633

198.4

[M+Na]+

433.10827

208.3

[M-H]-

409.11177

201.1

[M+NH4]+

428.15287

206.0

[M+K]+

449.08221

200.9

[M+H-H2O]+

393.11631

180.6

[M+HCOO]-

455.11725

209.8

[M+CH3COO]-

469.13290

204.8

[M+Na-2H]-

431.09372

199.6

[M]+

410.11850

190.5

[M]-

410.11960

190.5

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

Schembl23536917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe