PubChemLite - Chembl147733 (C25H28F2N4O3)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC(CN1C=CN=C1)C2=C(C=C(C=C2)F)F)/C3=CC=C(C=C3)OCCN4CCOCC4

InChI

InChI=1S/C25H28F2N4O3/c1-19(20-2-5-22(6-3-20)33-15-12-30-10-13-32-14-11-30)29-34-25(17-31-9-8-28-18-31)23-7-4-21(26)16-24(23)27/h2-9,16,18,25H,10-15,17H2,1H3/b29-19+

InChIKey

HAUKOPVZEIYVBM-VUTHCHCSSA-N

Compound name

(E)-N-[1-(2,4-difluorophenyl)-2-imidazol-1-ylethoxy]-1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanimine

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]+	471.22023	212.8
[M+Na]+	493.20217	215.5
[M-H]-	469.20567	219.4
[M+NH4]+	488.24677	215.9
[M+K]+	509.17611	211.1
[M+H-H2O]+	453.21021	197.3
[M+HCOO]-	515.21115	226.3
[M+CH3COO]-	529.22680	237.8
[M+Na-2H]-	491.18762	209.8
[M]+	470.21240	211.2
[M]-	470.21350	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22023

212.8

[M+Na]+

493.20217

215.5

[M-H]-

469.20567

219.4

[M+NH4]+

488.24677

215.9

[M+K]+

509.17611

211.1

[M+H-H2O]+

453.21021

197.3

[M+HCOO]-

515.21115

226.3

[M+CH3COO]-

529.22680

237.8

[M+Na-2H]-

491.18762

209.8

[M]+

470.21240

211.2

[M]-

470.21350

211.2

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

Chembl147733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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