PubChemLite - Schembl4806527 (C21H22F2N4O3)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C21H22F2N4O3/c22-15-4-3-13(18(23)6-15)11-27-12-14(8-24-9-16-2-1-5-30-16)17-7-19(21(28)26-29)25-10-20(17)27/h3-4,6-7,10,12,16,24,29H,1-2,5,8-9,11H2,(H,26,28)

InChIKey

ADUZCVLBQXQMIM-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(oxolan-2-ylmethylamino)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	194.2
[M+Na]+	439.15522	201.1
[M-H]-	415.15872	200.0
[M+NH4]+	434.19982	203.8
[M+K]+	455.12916	195.9
[M+H-H2O]+	399.16326	183.3
[M+HCOO]-	461.16420	212.1
[M+CH3COO]-	475.17985	202.8
[M+Na-2H]-	437.14067	193.3
[M]+	416.16545	193.7
[M]-	416.16655	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.17328

194.2

[M+Na]+

439.15522

201.1

[M-H]-

415.15872

200.0

[M+NH4]+

434.19982

203.8

[M+K]+

455.12916

195.9

[M+H-H2O]+

399.16326

183.3

[M+HCOO]-

461.16420

212.1

[M+CH3COO]-

475.17985

202.8

[M+Na-2H]-

437.14067

193.3

[M]+

416.16545

193.7

[M]-

416.16655

193.7

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

Schembl4806527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe