PubChemLite - Schembl4805300 (C20H20FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC(=O)N1)CC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=CC=C(C=C4)F

InChI

InChI=1S/C20H20FN5O3/c21-15-3-1-13(2-4-15)9-26-11-14(10-25-6-5-22-19(27)12-25)16-7-17(20(28)24-29)23-8-18(16)26/h1-4,7-8,11,29H,5-6,9-10,12H2,(H,22,27)(H,24,28)

InChIKey

MIUBMCZGNOEZKN-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-N-hydroxy-3-[(3-oxopiperazin-1-yl)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]+	398.16231	192.8
[M+Na]+	420.14425	199.8
[M-H]-	396.14775	194.7
[M+NH4]+	415.18885	199.1
[M+K]+	436.11819	192.1
[M+H-H2O]+	380.15229	180.7
[M+HCOO]-	442.15323	205.4
[M+CH3COO]-	456.16888	199.7
[M+Na-2H]-	418.12970	193.0
[M]+	397.15448	189.0
[M]-	397.15558	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.16231

192.8

[M+Na]+

420.14425

199.8

[M-H]-

396.14775

194.7

[M+NH4]+

415.18885

199.1

[M+K]+

436.11819

192.1

[M+H-H2O]+

380.15229

180.7

[M+HCOO]-

442.15323

205.4

[M+CH3COO]-

456.16888

199.7

[M+Na-2H]-

418.12970

193.0

[M]+

397.15448

189.0

[M]-

397.15558

189.0

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

Schembl4805300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe