PubChemLite - Chembl421952 (C22H17F4N5O)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)C(CN2C=CN=C2)O/N=C(\CN3C=CN=C3)/C4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H17F4N5O/c23-15-1-3-17(19(25)9-15)21(11-30-7-5-27-13-30)29-32-22(12-31-8-6-28-14-31)18-4-2-16(24)10-20(18)26/h1-10,13-14,22H,11-12H2/b29-21+

InChIKey

YKXDRMHJZOJDLE-XHLNEMQHSA-N

Compound name

(Z)-1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)-2-imidazol-1-ylethoxy]-2-imidazol-1-ylethanimine

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]+	444.14421	197.4
[M+Na]+	466.12615	206.5
[M-H]-	442.12965	202.7
[M+NH4]+	461.17075	204.4
[M+K]+	482.10009	198.9
[M+H-H2O]+	426.13419	181.5
[M+HCOO]-	488.13513	215.8
[M+CH3COO]-	502.15078	205.8
[M+Na-2H]-	464.11160	194.9
[M]+	443.13638	197.5
[M]-	443.13748	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14421

197.4

[M+Na]+

466.12615

206.5

[M-H]-

442.12965

202.7

[M+NH4]+

461.17075

204.4

[M+K]+

482.10009

198.9

[M+H-H2O]+

426.13419

181.5

[M+HCOO]-

488.13513

215.8

[M+CH3COO]-

502.15078

205.8

[M+Na-2H]-

464.11160

194.9

[M]+

443.13638

197.5

[M]-

443.13748

197.5

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

Chembl421952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe