PubChemLite - Schembl4805012 (C21H22F2N4O3)

Structural Information

Molecular Formula

SMILES

C1COCCC1NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C21H22F2N4O3/c22-15-2-1-13(18(23)7-15)11-27-12-14(9-24-16-3-5-30-6-4-16)17-8-19(21(28)26-29)25-10-20(17)27/h1-2,7-8,10,12,16,24,29H,3-6,9,11H2,(H,26,28)

InChIKey

HCDGHYVAVQPMAQ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(oxan-4-ylamino)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]+	417.17328	196.1
[M+Na]+	439.15522	202.3
[M-H]-	415.15872	201.0
[M+NH4]+	434.19982	203.5
[M+K]+	455.12916	196.8
[M+H-H2O]+	399.16326	183.8
[M+HCOO]-	461.16420	211.5
[M+CH3COO]-	475.17985	203.7
[M+Na-2H]-	437.14067	196.7
[M]+	416.16545	193.2
[M]-	416.16655	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.17328

196.1

[M+Na]+

439.15522

202.3

[M-H]-

415.15872

201.0

[M+NH4]+

434.19982

203.5

[M+K]+

455.12916

196.8

[M+H-H2O]+

399.16326

183.8

[M+HCOO]-

461.16420

211.5

[M+CH3COO]-

475.17985

203.7

[M+Na-2H]-

437.14067

196.7

[M]+

416.16545

193.2

[M]-

416.16655

193.2

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

Schembl4805012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe