PubChemLite - Schembl14659852 (C20H18ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CN=C(C=C1)CO)C(=O)NCC2=CC(=NN2C3=CC(=CC=C3)Cl)C(F)(F)F

InChI

InChI=1S/C20H18ClF3N4O2/c1-12(13-5-6-15(11-29)25-9-13)19(30)26-10-17-8-18(20(22,23)24)27-28(17)16-4-2-3-14(21)7-16/h2-9,12,29H,10-11H2,1H3,(H,26,30)

InChIKey

BPOYGEDVQYUUIM-UHFFFAOYSA-N

Compound name

N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[6-(hydroxymethyl)pyridin-3-yl]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]+	439.11431	198.2
[M+Na]+	461.09625	206.3
[M-H]-	437.09975	199.5
[M+NH4]+	456.14085	205.1
[M+K]+	477.07019	198.5
[M+H-H2O]+	421.10429	185.6
[M+HCOO]-	483.10523	207.3
[M+CH3COO]-	497.12088	226.5
[M+Na-2H]-	459.08170	196.9
[M]+	438.10648	197.6
[M]-	438.10758	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.11431

198.2

[M+Na]+

461.09625

206.3

[M-H]-

437.09975

199.5

[M+NH4]+

456.14085

205.1

[M+K]+

477.07019

198.5

[M+H-H2O]+

421.10429

185.6

[M+HCOO]-

483.10523

207.3

[M+CH3COO]-

497.12088

226.5

[M+Na-2H]-

459.08170

196.9

[M]+

438.10648

197.6

[M]-

438.10758

197.6

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

Schembl14659852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe