PubChemLite - Chembl3793392 (C20H15F2N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@@H]2[C@H]([C@@]2(C(=O)NO)F)C3=CC=C(C=C3)C4=NC=C(C=N4)F

InChI

InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1

InChIKey

MREATSZIGJDNKB-HLIPFELVSA-N

Compound name

(1S,2S,3S)-1-fluoro-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide

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]+	368.12050	182.5
[M+Na]+	390.10244	192.5
[M-H]-	366.10594	189.6
[M+NH4]+	385.14704	188.2
[M+K]+	406.07638	185.7
[M+H-H2O]+	350.11048	171.0
[M+HCOO]-	412.11142	201.1
[M+CH3COO]-	426.12707	191.6
[M+Na-2H]-	388.08789	186.1
[M]+	367.11267	182.0
[M]-	367.11377	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.12050

182.5

[M+Na]+

390.10244

192.5

[M-H]-

366.10594

189.6

[M+NH4]+

385.14704

188.2

[M+K]+

406.07638

185.7

[M+H-H2O]+

350.11048

171.0

[M+HCOO]-

412.11142

201.1

[M+CH3COO]-

426.12707

191.6

[M+Na-2H]-

388.08789

186.1

[M]+

367.11267

182.0

[M]-

367.11377

182.0

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

Chembl3793392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe