PubChemLite - Schembl4799710 (C22H19F2N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC=N1)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H19F2N5O3/c1-32-22-18(3-2-6-25-22)26-9-14-12-29(11-13-4-5-15(23)7-17(13)24)20-10-27-19(8-16(14)20)21(30)28-31/h2-8,10,12,26,31H,9,11H2,1H3,(H,28,30)

InChIKey

DRVFZPDFTZMJFG-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[(2-methoxypyridin-3-yl)amino]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]+	440.15288	201.3
[M+Na]+	462.13482	210.4
[M-H]-	438.13832	205.7
[M+NH4]+	457.17942	208.1
[M+K]+	478.10876	203.2
[M+H-H2O]+	422.14286	188.2
[M+HCOO]-	484.14380	220.1
[M+CH3COO]-	498.15945	209.5
[M+Na-2H]-	460.12027	203.4
[M]+	439.14505	203.1
[M]-	439.14615	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.15288

201.3

[M+Na]+

462.13482

210.4

[M-H]-

438.13832

205.7

[M+NH4]+

457.17942

208.1

[M+K]+

478.10876

203.2

[M+H-H2O]+

422.14286

188.2

[M+HCOO]-

484.14380

220.1

[M+CH3COO]-

498.15945

209.5

[M+Na-2H]-

460.12027

203.4

[M]+

439.14505

203.1

[M]-

439.14615

203.1

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

Schembl4799710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe