PubChemLite - Schembl4800237 (C20H23F2N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCNCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C20H23F2N5O2/c1-26(2)6-5-23-9-14-12-27(11-13-3-4-15(21)7-17(13)22)19-10-24-18(8-16(14)19)20(28)25-29/h3-4,7-8,10,12,23,29H,5-6,9,11H2,1-2H3,(H,25,28)

InChIKey

GWRCXMIGNTZMAL-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[2-(dimethylamino)ethylamino]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]+	404.18926	194.0
[M+Na]+	426.17120	201.5
[M-H]-	402.17470	197.4
[M+NH4]+	421.21580	204.5
[M+K]+	442.14514	196.2
[M+H-H2O]+	386.17924	182.3
[M+HCOO]-	448.18018	215.1
[M+CH3COO]-	462.19583	233.3
[M+Na-2H]-	424.15665	195.2
[M]+	403.18143	195.9
[M]-	403.18253	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.18926

194.0

[M+Na]+

426.17120

201.5

[M-H]-

402.17470

197.4

[M+NH4]+

421.21580

204.5

[M+K]+

442.14514

196.2

[M+H-H2O]+

386.17924

182.3

[M+HCOO]-

448.18018

215.1

[M+CH3COO]-

462.19583

233.3

[M+Na-2H]-

424.15665

195.2

[M]+

403.18143

195.9

[M]-

403.18253

195.9

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

Schembl4800237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe