PubChemLite - Example 98 (wo2011020806) (C18H18ClFN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1C(=O)NC2=CC(=C(C=C2)F)[C@@]3(COCC(=N3)N)C)Cl

InChI

InChI=1S/C18H18ClFN4O2/c1-10-5-11(19)7-22-16(10)17(25)23-12-3-4-14(20)13(6-12)18(2)9-26-8-15(21)24-18/h3-7H,8-9H2,1-2H3,(H2,21,24)(H,23,25)/t18-/m0/s1

InChIKey

RAFVKOLBEOKYJW-SFHVURJKSA-N

Compound name

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide

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]+	377.11751	186.5
[M+Na]+	399.09945	200.2
[M+NH4]+	394.14405	193.8
[M+K]+	415.07339	191.6
[M-H]-	375.10295	192.1
[M+Na-2H]-	397.08490	195.1
[M]+	376.10968	190.3
[M]-	376.11078	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.11751

186.5

[M+Na]+

399.09945

200.2

[M+NH4]+

394.14405

193.8

[M+K]+

415.07339

191.6

[M-H]-

375.10295

192.1

[M+Na-2H]-

397.08490

195.1

[M]+

376.10968

190.3

[M]-

376.11078

190.3

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

Example 98 (wo2011020806)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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