PubChemLite - Schembl4806355 (C24H21F3N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C24H21F3N4O2/c25-18-4-1-15(2-5-18)7-8-28-11-17-14-31(13-16-3-6-19(26)9-21(16)27)23-12-29-22(10-20(17)23)24(32)30-33/h1-6,9-10,12,14,28,33H,7-8,11,13H2,(H,30,32)

InChIKey

GEQCKMJBABOHTO-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[2-(4-fluorophenyl)ethylamino]methyl]-N-hydroxypyrrolo[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]+	455.16893	206.2
[M+Na]+	477.15087	214.8
[M-H]-	453.15437	210.1
[M+NH4]+	472.19547	213.8
[M+K]+	493.12481	206.2
[M+H-H2O]+	437.15891	192.6
[M+HCOO]-	499.15985	224.4
[M+CH3COO]-	513.17550	213.8
[M+Na-2H]-	475.13632	206.3
[M]+	454.16110	205.8
[M]-	454.16220	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.16893

206.2

[M+Na]+

477.15087

214.8

[M-H]-

453.15437

210.1

[M+NH4]+

472.19547

213.8

[M+K]+

493.12481

206.2

[M+H-H2O]+

437.15891

192.6

[M+HCOO]-

499.15985

224.4

[M+CH3COO]-

513.17550

213.8

[M+Na-2H]-

475.13632

206.3

[M]+

454.16110

205.8

[M]-

454.16220

205.8

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

Schembl4806355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe