PubChemLite - Schembl2949641 (C27H22BrCl2FN4O3)

Structural Information

Molecular Formula

SMILES

CN1CCC(C1)NC(=O)C2=CC(=C(C=C2)NC(=O)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F)Cl

InChI

InChI=1S/C27H22BrCl2FN4O3/c1-35-7-6-19(14-35)33-27(37)17-3-5-23(22(30)10-17)34-24(36)11-16-2-4-21(28)26(25(16)31)38-20-9-15(13-32)8-18(29)12-20/h2-5,8-10,12,19H,6-7,11,14H2,1H3,(H,33,37)(H,34,36)

InChIKey

HGVGFSIQUWAMDN-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chloro-N-(1-methylpyrrolidin-3-yl)benzamide

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]+	619.03088	236.4
[M+Na]+	641.01282	248.2
[M-H]-	617.01632	243.6
[M+NH4]+	636.05742	242.6
[M+K]+	656.98676	231.1
[M+H-H2O]+	601.02086	225.3
[M+HCOO]-	663.02180	243.2
[M+CH3COO]-	677.03745	259.8
[M+Na-2H]-	638.99827	230.2
[M]+	618.02305	249.7
[M]-	618.02415	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.03088

236.4

[M+Na]+

641.01282

248.2

[M-H]-

617.01632

243.6

[M+NH4]+

636.05742

242.6

[M+K]+

656.98676

231.1

[M+H-H2O]+

601.02086

225.3

[M+HCOO]-

663.02180

243.2

[M+CH3COO]-

677.03745

259.8

[M+Na-2H]-

638.99827

230.2

[M]+

618.02305

249.7

[M]-

618.02415

249.7

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

Schembl2949641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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