PubChemLite - Schembl4799272 (C22H19F2N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)CNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H19F2N5O2/c23-16-5-4-14(19(24)7-16)12-29-13-15(9-25-10-17-3-1-2-6-26-17)18-8-20(22(30)28-31)27-11-21(18)29/h1-8,11,13,25,31H,9-10,12H2,(H,28,30)

InChIKey

YJQRTNIIXPBYRQ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(pyridin-2-ylmethylamino)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]+	424.15798	197.4
[M+Na]+	446.13992	206.0
[M-H]-	422.14342	201.4
[M+NH4]+	441.18452	204.7
[M+K]+	462.11386	197.8
[M+H-H2O]+	406.14796	184.3
[M+HCOO]-	468.14890	216.1
[M+CH3COO]-	482.16455	205.5
[M+Na-2H]-	444.12537	200.1
[M]+	423.15015	197.5
[M]-	423.15125	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.15798

197.4

[M+Na]+

446.13992

206.0

[M-H]-

422.14342

201.4

[M+NH4]+

441.18452

204.7

[M+K]+

462.11386

197.8

[M+H-H2O]+

406.14796

184.3

[M+HCOO]-

468.14890

216.1

[M+CH3COO]-

482.16455

205.5

[M+Na-2H]-

444.12537

200.1

[M]+

423.15015

197.5

[M]-

423.15125

197.5

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

Schembl4799272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe