PubChemLite - Schembl4807015 (C20H22F2N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22F2N4O4S/c1-25(5-6-31(2,29)30)10-14-12-26(11-13-3-4-15(21)7-17(13)22)19-9-23-18(8-16(14)19)20(27)24-28/h3-4,7-9,12,28H,5-6,10-11H2,1-2H3,(H,24,27)

InChIKey

OJMIAGPQSOAECZ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[methyl(2-methylsulfonylethyl)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]+	453.14028	203.4
[M+Na]+	475.12222	212.0
[M-H]-	451.12572	206.9
[M+NH4]+	470.16682	212.5
[M+K]+	491.09616	206.7
[M+H-H2O]+	435.13026	193.2
[M+HCOO]-	497.13120	217.4
[M+CH3COO]-	511.14685	235.0
[M+Na-2H]-	473.10767	203.7
[M]+	452.13245	209.1
[M]-	452.13355	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.14028

203.4

[M+Na]+

475.12222

212.0

[M-H]-

451.12572

206.9

[M+NH4]+

470.16682

212.5

[M+K]+

491.09616

206.7

[M+H-H2O]+

435.13026

193.2

[M+HCOO]-

497.13120

217.4

[M+CH3COO]-

511.14685

235.0

[M+Na-2H]-

473.10767

203.7

[M]+

452.13245

209.1

[M]-

452.13355

209.1

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

Schembl4807015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe