PubChemLite - 1950587-20-8 (C20H17F4N5O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C(=O)NC3=CC(=C(N=C3)C#N)C(F)(F)F)F

InChI

InChI=1S/C20H17F4N5O2/c1-26-17(30)13-4-3-11(8-15(13)21)29-19(5-2-6-19)18(31)28-12-7-14(20(22,23)24)16(9-25)27-10-12/h3-4,7-8,10,29H,2,5-6H2,1H3,(H,26,30)(H,28,31)

InChIKey

VVUJDBNWRBPENY-UHFFFAOYSA-N

Compound name

4-[[1-[[6-cyano-5-(trifluoromethyl)pyridin-3-yl]carbamoyl]cyclobutyl]amino]-2-fluoro-N-methylbenzamide

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]+	436.13912	205.7
[M+Na]+	458.12106	210.8
[M-H]-	434.12456	206.3
[M+NH4]+	453.16566	207.1
[M+K]+	474.09500	209.8
[M+H-H2O]+	418.12910	181.5
[M+HCOO]-	480.13004	216.8
[M+CH3COO]-	494.14569	242.9
[M+Na-2H]-	456.10651	204.2
[M]+	435.13129	201.5
[M]-	435.13239	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13912

205.7

[M+Na]+

458.12106

210.8

[M-H]-

434.12456

206.3

[M+NH4]+

453.16566

207.1

[M+K]+

474.09500

209.8

[M+H-H2O]+

418.12910

181.5

[M+HCOO]-

480.13004

216.8

[M+CH3COO]-

494.14569

242.9

[M+Na-2H]-

456.10651

204.2

[M]+

435.13129

201.5

[M]-

435.13239

201.5

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

1950587-20-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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