PubChemLite - Schembl20458738 (C20H16ClF5N4O3)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C(=C1Cl)C(=O)C(=O)NC2(CCC2)C(F)(F)F)F)C(NC3=CC(=C(C=C3)F)C#N)O

InChI

InChI=1S/C20H16ClF5N4O3/c1-30-14(17(32)28-10-3-4-11(22)9(7-10)8-27)13(23)12(16(30)21)15(31)18(33)29-19(5-2-6-19)20(24,25)26/h3-4,7,17,28,32H,2,5-6H2,1H3,(H,29,33)

InChIKey

SOBFOUWHRAWBAW-UHFFFAOYSA-N

Compound name

2-[2-chloro-5-[(3-cyano-4-fluoroanilino)-hydroxymethyl]-4-fluoro-1-methylpyrrol-3-yl]-2-oxo-N-[1-(trifluoromethyl)cyclobutyl]acetamide

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]+	491.09038	206.2
[M+Na]+	513.07232	213.3
[M-H]-	489.07582	205.7
[M+NH4]+	508.11692	208.3
[M+K]+	529.04626	210.7
[M+H-H2O]+	473.08036	184.7
[M+HCOO]-	535.08130	211.0
[M+CH3COO]-	549.09695	246.8
[M+Na-2H]-	511.05777	200.3
[M]+	490.08255	204.6
[M]-	490.08365	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.09038

206.2

[M+Na]+

513.07232

213.3

[M-H]-

489.07582

205.7

[M+NH4]+

508.11692

208.3

[M+K]+

529.04626

210.7

[M+H-H2O]+

473.08036

184.7

[M+HCOO]-

535.08130

211.0

[M+CH3COO]-

549.09695

246.8

[M+Na-2H]-

511.05777

200.3

[M]+

490.08255

204.6

[M]-

490.08365

204.6

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

Schembl20458738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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