PubChemLite - Schembl4799799 (C21H22F2N4O2)

Structural Information

Molecular Formula

SMILES

CC1CCCN1CC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C21H22F2N4O2/c1-13-3-2-6-26(13)11-15-12-27(10-14-4-5-16(22)7-18(14)23)20-9-24-19(8-17(15)20)21(28)25-29/h4-5,7-9,12-13,29H,2-3,6,10-11H2,1H3,(H,25,28)

InChIKey

DXTVEMIYNYNUJO-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(2-methylpyrrolidin-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]+	401.17836	193.4
[M+Na]+	423.16030	202.1
[M-H]-	399.16380	197.7
[M+NH4]+	418.20490	204.3
[M+K]+	439.13424	195.0
[M+H-H2O]+	383.16834	182.1
[M+HCOO]-	445.16928	209.7
[M+CH3COO]-	459.18493	202.2
[M+Na-2H]-	421.14575	190.1
[M]+	400.17053	192.4
[M]-	400.17163	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.17836

193.4

[M+Na]+

423.16030

202.1

[M-H]-

399.16380

197.7

[M+NH4]+

418.20490

204.3

[M+K]+

439.13424

195.0

[M+H-H2O]+

383.16834

182.1

[M+HCOO]-

445.16928

209.7

[M+CH3COO]-

459.18493

202.2

[M+Na-2H]-

421.14575

190.1

[M]+

400.17053

192.4

[M]-

400.17163

192.4

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

Schembl4799799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe