PubChemLite - Schembl4806764 (C20H22F2N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)CN2C=C(C3=CC(=NC=C32)C(=O)NO)CNCCOCCO

InChI

InChI=1S/C20H22F2N4O4/c21-15-2-1-13(17(22)7-15)11-26-12-14(9-23-3-5-30-6-4-27)16-8-18(20(28)25-29)24-10-19(16)26/h1-2,7-8,10,12,23,27,29H,3-6,9,11H2,(H,25,28)

InChIKey

WMFIRHYJYVGBHI-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[2-(2-hydroxyethoxy)ethylamino]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]+	421.16820	194.5
[M+Na]+	443.15014	201.8
[M-H]-	419.15364	195.1
[M+NH4]+	438.19474	203.0
[M+K]+	459.12408	195.8
[M+H-H2O]+	403.15818	183.1
[M+HCOO]-	465.15912	212.9
[M+CH3COO]-	479.17477	227.2
[M+Na-2H]-	441.13559	195.8
[M]+	420.16037	196.8
[M]-	420.16147	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.16820

194.5

[M+Na]+

443.15014

201.8

[M-H]-

419.15364

195.1

[M+NH4]+

438.19474

203.0

[M+K]+

459.12408

195.8

[M+H-H2O]+

403.15818

183.1

[M+HCOO]-

465.15912

212.9

[M+CH3COO]-

479.17477

227.2

[M+Na-2H]-

441.13559

195.8

[M]+

420.16037

196.8

[M]-

420.16147

196.8

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

Schembl4806764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe