PubChemLite - Schembl4806653 (C22H17F2N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN2C=C(C3=CN=C(C=C32)C(=O)NO)C(C4=CC=C(C=C4)F)O)F

InChI

InChI=1S/C22H17F2N3O3/c23-15-5-1-13(2-6-15)11-27-12-18(21(28)14-3-7-16(24)8-4-14)17-10-25-19(9-20(17)27)22(29)26-30/h1-10,12,21,28,30H,11H2,(H,26,29)

InChIKey

ICMZVQCJWIDSEC-UHFFFAOYSA-N

Compound name

3-[(4-fluorophenyl)-hydroxymethyl]-1-[(4-fluorophenyl)methyl]-N-hydroxypyrrolo[3,2-c]pyridine-6-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]+	410.13108	193.7
[M+Na]+	432.11302	202.2
[M-H]-	408.11652	197.8
[M+NH4]+	427.15762	202.4
[M+K]+	448.08696	194.9
[M+H-H2O]+	392.12106	182.0
[M+HCOO]-	454.12200	210.4
[M+CH3COO]-	468.13765	202.1
[M+Na-2H]-	430.09847	194.1
[M]+	409.12325	192.9
[M]-	409.12435	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13108

193.7

[M+Na]+

432.11302

202.2

[M-H]-

408.11652

197.8

[M+NH4]+

427.15762

202.4

[M+K]+

448.08696

194.9

[M+H-H2O]+

392.12106

182.0

[M+HCOO]-

454.12200

210.4

[M+CH3COO]-

468.13765

202.1

[M+Na-2H]-

430.09847

194.1

[M]+

409.12325

192.9

[M]-

409.12435

192.9

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

Schembl4806653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe