PubChemLite - Schembl23537305 (C22H17F3N4O3)

Structural Information

Molecular Formula

SMILES

CCN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C22H17F3N4O3/c1-2-29(22(31)27-12-3-4-15(23)11(5-12)8-26)19-10-32-9-18-20(19)13-6-16(24)17(25)7-14(13)21(30)28-18/h3-7,19H,2,9-10H2,1H3,(H,27,31)(H,28,30)/t19-/m1/s1

InChIKey

MSWFJWFFLHAFDY-LJQANCHMSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea

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]+	443.13255	204.8
[M+Na]+	465.11449	215.0
[M-H]-	441.11799	206.3
[M+NH4]+	460.15909	211.4
[M+K]+	481.08843	207.2
[M+H-H2O]+	425.12253	186.1
[M+HCOO]-	487.12347	214.9
[M+CH3COO]-	501.13912	210.5
[M+Na-2H]-	463.09994	204.3
[M]+	442.12472	196.6
[M]-	442.12582	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.13255

204.8

[M+Na]+

465.11449

215.0

[M-H]-

441.11799

206.3

[M+NH4]+

460.15909

211.4

[M+K]+

481.08843

207.2

[M+H-H2O]+

425.12253

186.1

[M+HCOO]-

487.12347

214.9

[M+CH3COO]-

501.13912

210.5

[M+Na-2H]-

463.09994

204.3

[M]+

442.12472

196.6

[M]-

442.12582

196.6

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

Schembl23537305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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