PubChemLite - 1-(5-bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea (C18H17BrFN3O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1=C(C(=C(C=C1)F)[C@@H]2C[C@@H]2NC(=O)NC3=NC=C(C=C3)Br)O

InChI

InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

InChIKey

VRAJWAGCJIXJHQ-YPMHNXCESA-N

Compound name

1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

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]+	422.05101	184.4
[M+Na]+	444.03295	195.3
[M-H]-	420.03645	193.2
[M+NH4]+	439.07755	191.9
[M+K]+	460.00689	180.8
[M+H-H2O]+	404.04099	180.5
[M+HCOO]-	466.04193	202.6
[M+CH3COO]-	480.05758	225.6
[M+Na-2H]-	442.01840	185.9
[M]+	421.04318	203.2
[M]-	421.04428	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.05101

184.4

[M+Na]+

444.03295

195.3

[M-H]-

420.03645

193.2

[M+NH4]+

439.07755

191.9

[M+K]+

460.00689

180.8

[M+H-H2O]+

404.04099

180.5

[M+HCOO]-

466.04193

202.6

[M+CH3COO]-

480.05758

225.6

[M+Na-2H]-

442.01840

185.9

[M]+

421.04318

203.2

[M]-

421.04428

203.2

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

1-(5-bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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