PubChemLite - Schembl4809320 (C21H17F2N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C21H17F2N5O2/c22-15-4-3-13(18(23)6-15)11-28-12-14(8-25-16-2-1-5-24-9-16)17-7-19(21(29)27-30)26-10-20(17)28/h1-7,9-10,12,25,30H,8,11H2,(H,27,29)

InChIKey

GXCVVAUTBXGLBX-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(pyridin-3-ylamino)methyl]pyrrolo[2,3-c]pyridine-5-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]+	410.14232	193.1
[M+Na]+	432.12426	202.2
[M-H]-	408.12776	197.3
[M+NH4]+	427.16886	201.0
[M+K]+	448.09820	194.2
[M+H-H2O]+	392.13230	180.2
[M+HCOO]-	454.13324	212.1
[M+CH3COO]-	468.14889	201.6
[M+Na-2H]-	430.10971	196.4
[M]+	409.13449	192.9
[M]-	409.13559	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.14232

193.1

[M+Na]+

432.12426

202.2

[M-H]-

408.12776

197.3

[M+NH4]+

427.16886

201.0

[M+K]+

448.09820

194.2

[M+H-H2O]+

392.13230

180.2

[M+HCOO]-

454.13324

212.1

[M+CH3COO]-

468.14889

201.6

[M+Na-2H]-

430.10971

196.4

[M]+

409.13449

192.9

[M]-

409.13559

192.9

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

Schembl4809320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe