PubChemLite - Schembl4811553 (C20H22F2N4O3)

Structural Information

Molecular Formula

SMILES

CCN(CCO)CC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C20H22F2N4O3/c1-2-25(5-6-27)10-14-12-26(11-13-3-4-15(21)7-17(13)22)19-9-23-18(8-16(14)19)20(28)24-29/h3-4,7-9,12,27,29H,2,5-6,10-11H2,1H3,(H,24,28)

InChIKey

KOGJHVYSGNSRFC-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[ethyl(2-hydroxyethyl)amino]methyl]-N-hydroxypyrrolo[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]+	405.17328	193.6
[M+Na]+	427.15522	201.3
[M-H]-	403.15872	195.6
[M+NH4]+	422.19982	203.5
[M+K]+	443.12916	195.9
[M+H-H2O]+	387.16326	182.3
[M+HCOO]-	449.16420	212.3
[M+CH3COO]-	463.17985	228.0
[M+Na-2H]-	425.14067	193.8
[M]+	404.16545	195.7
[M]-	404.16655	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.17328

193.6

[M+Na]+

427.15522

201.3

[M-H]-

403.15872

195.6

[M+NH4]+

422.19982

203.5

[M+K]+

443.12916

195.9

[M+H-H2O]+

387.16326

182.3

[M+HCOO]-

449.16420

212.3

[M+CH3COO]-

463.17985

228.0

[M+Na-2H]-

425.14067

193.8

[M]+

404.16545

195.7

[M]-

404.16655

195.7

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

Schembl4811553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe