PubChemLite - 825643-73-0 (C25H20ClF7N2O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)Cl

InChI

InChI=1S/C25H20ClF7N2O/c1-13-7-17(27)5-6-18(13)19-11-21(26)34-12-20(19)35(4)22(36)23(2,3)14-8-15(24(28,29)30)10-16(9-14)25(31,32)33/h5-12H,1-4H3

InChIKey

GPIQHPBJRAPFDV-UHFFFAOYSA-N

Compound name

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide

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]+	533.12251	220.5
[M+Na]+	555.10445	230.7
[M-H]-	531.10795	222.0
[M+NH4]+	550.14905	226.3
[M+K]+	571.07839	222.7
[M+H-H2O]+	515.11249	205.0
[M+HCOO]-	577.11343	225.0
[M+CH3COO]-	591.12908	251.5
[M+Na-2H]-	553.08990	217.9
[M]+	532.11468	216.9
[M]-	532.11578	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12251

220.5

[M+Na]+

555.10445

230.7

[M-H]-

531.10795

222.0

[M+NH4]+

550.14905

226.3

[M+K]+

571.07839

222.7

[M+H-H2O]+

515.11249

205.0

[M+HCOO]-

577.11343

225.0

[M+CH3COO]-

591.12908

251.5

[M+Na-2H]-

553.08990

217.9

[M]+

532.11468

216.9

[M]-

532.11578

216.9

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

825643-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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