PubChemLite - Schembl4809242 (C21H22F2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C(=O)C1=NC=C2C(=C1)C(=CN2CC3=C(C=C(C=C3)F)F)CN4CCOCC4)O

InChI

InChI=1S/C21H22F2N4O3/c1-25(29)21(28)19-9-17-15(11-26-4-6-30-7-5-26)13-27(20(17)10-24-19)12-14-2-3-16(22)8-18(14)23/h2-3,8-10,13,29H,4-7,11-12H2,1H3

InChIKey

FTYBSZQMAQLLQF-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methyl-3-(morpholin-4-ylmethyl)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]+	417.17328	198.6
[M+Na]+	439.15522	205.8
[M-H]-	415.15872	203.6
[M+NH4]+	434.19982	205.5
[M+K]+	455.12916	201.2
[M+H-H2O]+	399.16326	185.6
[M+HCOO]-	461.16420	212.0
[M+CH3COO]-	475.17985	206.4
[M+Na-2H]-	437.14067	197.4
[M]+	416.16545	197.8
[M]-	416.16655	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.17328

198.6

[M+Na]+

439.15522

205.8

[M-H]-

415.15872

203.6

[M+NH4]+

434.19982

205.5

[M+K]+

455.12916

201.2

[M+H-H2O]+

399.16326

185.6

[M+HCOO]-

461.16420

212.0

[M+CH3COO]-

475.17985

206.4

[M+Na-2H]-

437.14067

197.4

[M]+

416.16545

197.8

[M]-

416.16655

197.8

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

Schembl4809242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe