PubChemLite - Abt-100 (C27H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1[C@](COC2=C(C=C(C=C2)C#N)C3=CC=C(C=C3)OC(F)(F)F)(C4=CC=C(C=C4)C#N)O

InChI

InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25(34)26(35,21-7-2-18(13-31)3-8-21)16-36-24-11-4-19(14-32)12-23(24)20-5-9-22(10-6-20)37-27(28,29)30/h2-12,15,17,35H,16H2,1H3/t26-/m0/s1

InChIKey

HEUVRFNVTLGKMZ-SANMLTNESA-N

Compound name

4-[(2S)-2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]benzonitrile

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]+	505.14821	215.9
[M+Na]+	527.13015	224.5
[M-H]-	503.13365	216.1
[M+NH4]+	522.17475	217.3
[M+K]+	543.10409	215.6
[M+H-H2O]+	487.13819	194.4
[M+HCOO]-	549.13913	220.2
[M+CH3COO]-	563.15478	249.9
[M+Na-2H]-	525.11560	212.3
[M]+	504.14038	205.6
[M]-	504.14148	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14821

215.9

[M+Na]+

527.13015

224.5

[M-H]-

503.13365

216.1

[M+NH4]+

522.17475

217.3

[M+K]+

543.10409

215.6

[M+H-H2O]+

487.13819

194.4

[M+HCOO]-

549.13913

220.2

[M+CH3COO]-

563.15478

249.9

[M+Na-2H]-

525.11560

212.3

[M]+

504.14038

205.6

[M]-

504.14148

205.6

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

Abt-100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe