PubChemLite - Schembl12983290 (C27H20ClF5N4O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC(=C(C=C1)C(=O)NC2=CC=C(C=C2)F)F)C(=O)NCC3=CC(=NN3C4=CC(=CC=C4)Cl)C(F)(F)F

InChI

InChI=1S/C27H20ClF5N4O2/c1-15(16-5-10-22(23(30)11-16)26(39)35-19-8-6-18(29)7-9-19)25(38)34-14-21-13-24(27(31,32)33)36-37(21)20-4-2-3-17(28)12-20/h2-13,15H,14H2,1H3,(H,34,38)(H,35,39)

InChIKey

SRQSJNYCMNVXTK-UHFFFAOYSA-N

Compound name

4-[1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluoro-N-(4-fluorophenyl)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]+	563.12678	228.5
[M+Na]+	585.10872	236.1
[M-H]-	561.11222	232.9
[M+NH4]+	580.15332	231.7
[M+K]+	601.08266	227.1
[M+H-H2O]+	545.11676	213.1
[M+HCOO]-	607.11770	237.3
[M+CH3COO]-	621.13335	254.5
[M+Na-2H]-	583.09417	223.5
[M]+	562.11895	226.4
[M]-	562.12005	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.12678

228.5

[M+Na]+

585.10872

236.1

[M-H]-

561.11222

232.9

[M+NH4]+

580.15332

231.7

[M+K]+

601.08266

227.1

[M+H-H2O]+

545.11676

213.1

[M+HCOO]-

607.11770

237.3

[M+CH3COO]-

621.13335

254.5

[M+Na-2H]-

583.09417

223.5

[M]+

562.11895

226.4

[M]-

562.12005

226.4

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

Schembl12983290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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