PubChemLite - Schembl12982544 (C24H25F4N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)CNC(=O)C(C)C3=CC(=C(C=C3)CO)F

InChI

InChI=1S/C24H25F4N3O2/c1-14(2)16-5-4-6-19(9-16)31-20(11-22(30-31)24(26,27)28)12-29-23(33)15(3)17-7-8-18(13-32)21(25)10-17/h4-11,14-15,32H,12-13H2,1-3H3,(H,29,33)

InChIKey

WEWXHMWEKISRRJ-UHFFFAOYSA-N

Compound name

2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]propanamide

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]+	464.19558	209.6
[M+Na]+	486.17752	216.0
[M-H]-	462.18102	210.9
[M+NH4]+	481.22212	216.1
[M+K]+	502.15146	209.4
[M+H-H2O]+	446.18556	196.6
[M+HCOO]-	508.18650	221.2
[M+CH3COO]-	522.20215	236.8
[M+Na-2H]-	484.16297	204.2
[M]+	463.18775	206.2
[M]-	463.18885	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19558

209.6

[M+Na]+

486.17752

216.0

[M-H]-

462.18102

210.9

[M+NH4]+

481.22212

216.1

[M+K]+

502.15146

209.4

[M+H-H2O]+

446.18556

196.6

[M+HCOO]-

508.18650

221.2

[M+CH3COO]-

522.20215

236.8

[M+Na-2H]-

484.16297

204.2

[M]+

463.18775

206.2

[M]-

463.18885

206.2

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

Schembl12982544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe