PubChemLite - Schembl14658709 (C21H21ClF3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21ClF3N5O2/c1-13(14-5-6-19(27-11-14)26-7-8-31)20(32)28-12-17-10-18(21(23,24)25)29-30(17)16-4-2-3-15(22)9-16/h2-6,9-11,13,31H,7-8,12H2,1H3,(H,26,27)(H,28,32)

InChIKey

QZMPZIHZYACLIU-UHFFFAOYSA-N

Compound name

N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[6-(2-hydroxyethylamino)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]+	468.14086	205.4
[M+Na]+	490.12280	212.1
[M-H]-	466.12630	206.6
[M+NH4]+	485.16740	210.8
[M+K]+	506.09674	204.4
[M+H-H2O]+	450.13084	192.5
[M+HCOO]-	512.13178	215.4
[M+CH3COO]-	526.14743	234.5
[M+Na-2H]-	488.10825	204.6
[M]+	467.13303	204.6
[M]-	467.13413	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.14086

205.4

[M+Na]+

490.12280

212.1

[M-H]-

466.12630

206.6

[M+NH4]+

485.16740

210.8

[M+K]+

506.09674

204.4

[M+H-H2O]+

450.13084

192.5

[M+HCOO]-

512.13178

215.4

[M+CH3COO]-

526.14743

234.5

[M+Na-2H]-

488.10825

204.6

[M]+

467.13303

204.6

[M]-

467.13413

204.6

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

Schembl14658709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe